NPASS Natural Product

Natural Product: NPC254700

Natural Product ID:	NPC254700
Common Name:	Mauritine A
IUPAC Name:
Synonyms:	Mauritine A
Molecular Formula:	C32H41N5O5
Standard InCHIKey:	OGCOHPMZUTVUAD-NHFZPNTRSA-N
Standard InCHI:	InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25-,26-,27-,28-/m0/s1
Canonical SMILES:	CC([C@@H](C(=O)N1CC[C@H]2[C@H]1C(=N[C@@H](Cc1ccccc1)C(=N/C=Cc1ccc(O2)cc1)O)O)N=C([C@@H](N(C)C)C)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO30391	Ziziphus apetala	Species	Rhamnaceae	Eukaryota	roots	PMID[22148241]
NPO30391	Ziziphus apetala	Species	Rhamnaceae	Eukaryota	Root	PMID[22148241]
NPO12682	Euphorbia helioscopia	Species	Euphorbiaceae	Eukaryota		TCMID*
NPO4792	Ziziphus mauritiana	Species	Rhamnaceae	Eukaryota		TCMID*
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1137	Individual Protein	11-beta-hydroxysteroid dehydrogenase 1	Homo sapiens	IC50	=	52	ug/ml	22148241
NPT4862	Individual Protein	11-beta-hydroxysteroid dehydrogenase 1	Mus musculus	IC50	=	31.2	ug/ml	22148241

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC254700 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	145
0.1-0.2	893
0.2-0.3	3055
0.3-0.4	9251
0.4-0.5	4299
0.5-0.6	11462
0.6-0.7	1514
0.7-0.8	228
0.8-0.85	36
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8733	High Similarity	NPC83289
0.8733	High Similarity	NPC189724
0.8733	High Similarity	NPC212850
0.8688	High Similarity	NPC472923
0.8627	High Similarity	NPC247298
0.8516	High Similarity	NPC245974
0.8462	Intermediate Similarity	NPC473491
0.8421	Intermediate Similarity	NPC476989
0.8387	Intermediate Similarity	NPC16188
0.8323	Intermediate Similarity	NPC319320
0.8323	Intermediate Similarity	NPC287757
0.8267	Intermediate Similarity	NPC274732
0.8256	Intermediate Similarity	NPC315542
0.8242	Intermediate Similarity	NPC473502
0.8214	Intermediate Similarity	NPC471165
0.8214	Intermediate Similarity	NPC164608
0.8176	Intermediate Similarity	NPC475421
0.8155	Intermediate Similarity	NPC137627
0.8144	Intermediate Similarity	NPC475204
0.8144	Intermediate Similarity	NPC475123
0.8144	Intermediate Similarity	NPC196091
0.8125	Intermediate Similarity	NPC262166
0.8125	Intermediate Similarity	NPC202198
0.8107	Intermediate Similarity	NPC26108
0.8098	Intermediate Similarity	NPC244336
0.8084	Intermediate Similarity	NPC186617
0.8047	Intermediate Similarity	NPC248670
0.8036	Intermediate Similarity	NPC471568
0.8036	Intermediate Similarity	NPC40234
0.8036	Intermediate Similarity	NPC473693
0.8035	Intermediate Similarity	NPC470903
0.8035	Intermediate Similarity	NPC167763
0.8035	Intermediate Similarity	NPC470112
0.8026	Intermediate Similarity	NPC471953
0.8025	Intermediate Similarity	NPC476268
0.8024	Intermediate Similarity	NPC107938
0.8024	Intermediate Similarity	NPC294516
0.8024	Intermediate Similarity	NPC302597
0.8023	Intermediate Similarity	NPC32064
0.8	Intermediate Similarity	NPC324081
0.8	Intermediate Similarity	NPC279871
0.8	Intermediate Similarity	NPC276120
0.7987	Intermediate Similarity	NPC9373
0.7975	Intermediate Similarity	NPC81026
0.7955	Intermediate Similarity	NPC4910
0.795	Intermediate Similarity	NPC233702
0.7943	Intermediate Similarity	NPC299806
0.7921	Intermediate Similarity	NPC473378
0.7921	Intermediate Similarity	NPC473407
0.7914	Intermediate Similarity	NPC244509
0.7911	Intermediate Similarity	NPC266741
0.7901	Intermediate Similarity	NPC56685
0.7895	Intermediate Similarity	NPC476227
0.7895	Intermediate Similarity	NPC158277
0.7892	Intermediate Similarity	NPC241794
0.7882	Intermediate Similarity	NPC230611
0.7882	Intermediate Similarity	NPC89831
0.7861	Intermediate Similarity	NPC194671
0.7861	Intermediate Similarity	NPC269750
0.7853	Intermediate Similarity	NPC329731
0.7849	Intermediate Similarity	NPC50016
0.7841	Intermediate Similarity	NPC138083
0.7836	Intermediate Similarity	NPC273755
0.7836	Intermediate Similarity	NPC306804
0.7791	Intermediate Similarity	NPC136797
0.7791	Intermediate Similarity	NPC473402
0.7791	Intermediate Similarity	NPC155506
0.7791	Intermediate Similarity	NPC5194
0.7791	Intermediate Similarity	NPC473354
0.7791	Intermediate Similarity	NPC261934
0.7791	Intermediate Similarity	NPC159767
0.7765	Intermediate Similarity	NPC29531
0.7751	Intermediate Similarity	NPC61004
0.7747	Intermediate Similarity	NPC149962
0.7722	Intermediate Similarity	NPC248822
0.7719	Intermediate Similarity	NPC46009
0.7717	Intermediate Similarity	NPC123859
0.7716	Intermediate Similarity	NPC132771
0.7711	Intermediate Similarity	NPC56635
0.7707	Intermediate Similarity	NPC242159
0.7707	Intermediate Similarity	NPC313694
0.7706	Intermediate Similarity	NPC328649
0.7705	Intermediate Similarity	NPC144314
0.7692	Intermediate Similarity	NPC63931
0.7692	Intermediate Similarity	NPC59827
0.7692	Intermediate Similarity	NPC184933
0.7688	Intermediate Similarity	NPC311357
0.7684	Intermediate Similarity	NPC471048
0.7684	Intermediate Similarity	NPC471050
0.7684	Intermediate Similarity	NPC294951
0.7684	Intermediate Similarity	NPC471049
0.7667	Intermediate Similarity	NPC174122
0.7667	Intermediate Similarity	NPC64140
0.7663	Intermediate Similarity	NPC50548
0.7661	Intermediate Similarity	NPC280022
0.7657	Intermediate Similarity	NPC45037
0.7636	Intermediate Similarity	NPC39431
0.7611	Intermediate Similarity	NPC234069
0.7605	Intermediate Similarity	NPC323336
0.7605	Intermediate Similarity	NPC326349
0.7602	Intermediate Similarity	NPC141957
0.7596	Intermediate Similarity	NPC471563
0.7581	Intermediate Similarity	NPC242728
0.7578	Intermediate Similarity	NPC209509
0.7572	Intermediate Similarity	NPC328494
0.7571	Intermediate Similarity	NPC476321
0.7569	Intermediate Similarity	NPC283207
0.7568	Intermediate Similarity	NPC477527
0.7564	Intermediate Similarity	NPC470392
0.7557	Intermediate Similarity	NPC119652
0.7557	Intermediate Similarity	NPC97526
0.7556	Intermediate Similarity	NPC94862
0.755	Intermediate Similarity	NPC46427
0.7532	Intermediate Similarity	NPC471265
0.7532	Intermediate Similarity	NPC471264
0.7529	Intermediate Similarity	NPC133470
0.7529	Intermediate Similarity	NPC289776
0.7529	Intermediate Similarity	NPC191863
0.7528	Intermediate Similarity	NPC471526
0.7527	Intermediate Similarity	NPC477526
0.7513	Intermediate Similarity	NPC473422
0.75	Intermediate Similarity	NPC212699
0.75	Intermediate Similarity	NPC207675
0.7483	Intermediate Similarity	NPC252878
0.7473	Intermediate Similarity	NPC473305
0.7473	Intermediate Similarity	NPC163961
0.746	Intermediate Similarity	NPC473460
0.7455	Intermediate Similarity	NPC475168
0.7455	Intermediate Similarity	NPC7817
0.7453	Intermediate Similarity	NPC161069
0.7434	Intermediate Similarity	NPC6975
0.7429	Intermediate Similarity	NPC475532
0.7421	Intermediate Similarity	NPC138365
0.7417	Intermediate Similarity	NPC202521
0.7394	Intermediate Similarity	NPC473450
0.7386	Intermediate Similarity	NPC165285
0.7377	Intermediate Similarity	NPC240130
0.7377	Intermediate Similarity	NPC61332
0.7374	Intermediate Similarity	NPC473404
0.7358	Intermediate Similarity	NPC29650
0.7356	Intermediate Similarity	NPC469505
0.7351	Intermediate Similarity	NPC328763
0.7351	Intermediate Similarity	NPC476990
0.7342	Intermediate Similarity	NPC287401
0.7341	Intermediate Similarity	NPC469479
0.7321	Intermediate Similarity	NPC470902
0.7312	Intermediate Similarity	NPC127741
0.731	Intermediate Similarity	NPC469243
0.7301	Intermediate Similarity	NPC476978
0.7288	Intermediate Similarity	NPC17698
0.7284	Intermediate Similarity	NPC197921
0.7282	Intermediate Similarity	NPC326333
0.7282	Intermediate Similarity	NPC471532
0.7278	Intermediate Similarity	NPC256689
0.7278	Intermediate Similarity	NPC123011
0.7278	Intermediate Similarity	NPC477637
0.7278	Intermediate Similarity	NPC246079
0.7273	Intermediate Similarity	NPC138775
0.7268	Intermediate Similarity	NPC471561
0.7267	Intermediate Similarity	NPC98424
0.7267	Intermediate Similarity	NPC476133
0.7267	Intermediate Similarity	NPC178662
0.7267	Intermediate Similarity	NPC92784
0.7267	Intermediate Similarity	NPC470884
0.7261	Intermediate Similarity	NPC283079
0.7258	Intermediate Similarity	NPC65714
0.7257	Intermediate Similarity	NPC129486
0.7256	Intermediate Similarity	NPC316008
0.7256	Intermediate Similarity	NPC5620
0.7256	Intermediate Similarity	NPC313867
0.7244	Intermediate Similarity	NPC218323
0.7239	Intermediate Similarity	NPC469360
0.7239	Intermediate Similarity	NPC91953
0.7237	Intermediate Similarity	NPC263835
0.7233	Intermediate Similarity	NPC97870
0.7233	Intermediate Similarity	NPC307123
0.7233	Intermediate Similarity	NPC247018
0.7229	Intermediate Similarity	NPC189908
0.7229	Intermediate Similarity	NPC313414
0.7222	Intermediate Similarity	NPC475409
0.7222	Intermediate Similarity	NPC239762
0.7222	Intermediate Similarity	NPC170302
0.7222	Intermediate Similarity	NPC475564
0.7222	Intermediate Similarity	NPC163392
0.7219	Intermediate Similarity	NPC470546
0.7219	Intermediate Similarity	NPC477632
0.7219	Intermediate Similarity	NPC477638
0.7216	Intermediate Similarity	NPC198254
0.7216	Intermediate Similarity	NPC274198
0.7215	Intermediate Similarity	NPC130309
0.7215	Intermediate Similarity	NPC255447
0.7212	Intermediate Similarity	NPC314358
0.7212	Intermediate Similarity	NPC262077
0.7209	Intermediate Similarity	NPC475544
0.7208	Intermediate Similarity	NPC326027
0.7205	Intermediate Similarity	NPC6570
0.7202	Intermediate Similarity	NPC162104
0.72	Intermediate Similarity	NPC470544
0.7196	Intermediate Similarity	NPC323662
0.7196	Intermediate Similarity	NPC477550

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC254700 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	126
0.1-0.2	439
0.2-0.3	670
0.3-0.4	1514
0.4-0.5	2481
0.5-0.6	2568
0.6-0.7	1244
0.7-0.8	116
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.859	High Similarity	NPD7131	Phase 3
0.8415	Intermediate Similarity	NPD7485	Phase 3
0.8415	Intermediate Similarity	NPD7484	Phase 3
0.7824	Intermediate Similarity	NPD7608	Discontinued
0.7818	Intermediate Similarity	NPD7118	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD8031	Discontinued
0.7725	Intermediate Similarity	NPD5773	Approved
0.7725	Intermediate Similarity	NPD5772	Approved
0.7688	Intermediate Similarity	NPD6860	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD5745	Approved
0.7627	Intermediate Similarity	NPD7132	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD2874	Phase 2
0.7548	Intermediate Similarity	NPD5746	Approved
0.7532	Intermediate Similarity	NPD8172	Phase 2
0.7532	Intermediate Similarity	NPD8173	Phase 2
0.7531	Intermediate Similarity	NPD5481	Discontinued
0.7527	Intermediate Similarity	NPD7810	Phase 3
0.7527	Intermediate Similarity	NPD7811	Phase 3
0.7515	Intermediate Similarity	NPD7613	Discontinued
0.7515	Intermediate Similarity	NPD1975	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1725	Approved
0.7469	Intermediate Similarity	NPD2460	Phase 3
0.7469	Intermediate Similarity	NPD2459	Approved
0.7469	Intermediate Similarity	NPD2458	Approved
0.7458	Intermediate Similarity	NPD5484	Approved
0.7458	Intermediate Similarity	NPD5485	Approved
0.7407	Intermediate Similarity	NPD7596	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD2041	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD2042	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD3056	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD6089	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD4434	Approved
0.7341	Intermediate Similarity	NPD8303	Discontinued
0.7337	Intermediate Similarity	NPD5525	Clinical (unspecified phase)
0.7322	Intermediate Similarity	NPD4435	Approved
0.7312	Intermediate Similarity	NPD3054	Approved
0.7312	Intermediate Similarity	NPD3052	Approved
0.7308	Intermediate Similarity	NPD4993	Discontinued
0.7305	Intermediate Similarity	NPD6390	Discontinued
0.7305	Intermediate Similarity	NPD4186	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD8070	Approved
0.7278	Intermediate Similarity	NPD3374	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5192	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3692	Discontinued
0.7273	Intermediate Similarity	NPD3676	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD5967	Approved
0.7256	Intermediate Similarity	NPD4236	Phase 3
0.7256	Intermediate Similarity	NPD2976	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD4237	Approved
0.7246	Intermediate Similarity	NPD7019	Approved
0.7246	Intermediate Similarity	NPD7020	Approved
0.7243	Intermediate Similarity	NPD6505	Approved
0.7243	Intermediate Similarity	NPD6504	Approved
0.7233	Intermediate Similarity	NPD2245	Discovery
0.7233	Intermediate Similarity	NPD1423	Approved
0.7229	Intermediate Similarity	NPD6666	Approved
0.7229	Intermediate Similarity	NPD6667	Approved
0.7219	Intermediate Similarity	NPD4210	Discontinued
0.7202	Intermediate Similarity	NPD8161	Suspended
0.7202	Intermediate Similarity	NPD7303	Discontinued
0.7198	Intermediate Similarity	NPD7280	Phase 3
0.7198	Intermediate Similarity	NPD7281	Phase 3
0.7195	Intermediate Similarity	NPD4149	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD2513	Approved
0.7168	Intermediate Similarity	NPD7318	Phase 3
0.7159	Intermediate Similarity	NPD5649	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD4986	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD6556	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD6851	Approved
0.7158	Intermediate Similarity	NPD6853	Approved
0.7151	Intermediate Similarity	NPD3007	Approved
0.7151	Intermediate Similarity	NPD2515	Approved
0.7143	Intermediate Similarity	NPD3985	Discontinued
0.7143	Intermediate Similarity	NPD5348	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6419	Discontinued
0.7134	Intermediate Similarity	NPD5865	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7018	Phase 2
0.7125	Intermediate Similarity	NPD7477	Discontinued
0.7111	Intermediate Similarity	NPD42	Phase 2
0.7111	Intermediate Similarity	NPD6042	Phase 2
0.711	Intermediate Similarity	NPD6668	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD6060	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD7972	Discontinued
0.7101	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD52	Approved
0.7101	Intermediate Similarity	NPD7526	Approved
0.7093	Intermediate Similarity	NPD6072	Discontinued
0.7091	Intermediate Similarity	NPD6681	Discovery
0.7086	Intermediate Similarity	NPD3596	Phase 2
0.7079	Intermediate Similarity	NPD8051	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD2388	Discontinued
0.7076	Intermediate Similarity	NPD2052	Approved
0.7076	Intermediate Similarity	NPD6523	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6032	Approved
0.7068	Intermediate Similarity	NPD7565	Approved
0.7052	Intermediate Similarity	NPD4227	Discontinued
0.7052	Intermediate Similarity	NPD7317	Phase 3
0.7051	Intermediate Similarity	NPD6583	Phase 3
0.7051	Intermediate Similarity	NPD6582	Phase 2
0.7048	Intermediate Similarity	NPD44	Approved
0.7048	Intermediate Similarity	NPD4162	Approved
0.7048	Intermediate Similarity	NPD6364	Approved
0.7047	Intermediate Similarity	NPD6863	Phase 2
0.7044	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD6608	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD4123	Phase 3
0.7041	Intermediate Similarity	NPD3536	Discontinued
0.7037	Intermediate Similarity	NPD7113	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD2053	Approved
0.7035	Intermediate Similarity	NPD22	Approved
0.7019	Intermediate Similarity	NPD5729	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD2668	Approved
0.7013	Intermediate Similarity	NPD2667	Approved
0.7012	Intermediate Similarity	NPD6380	Phase 1
0.7011	Intermediate Similarity	NPD7046	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD2904	Discontinued
0.7006	Intermediate Similarity	NPD6331	Phase 2
0.7	Intermediate Similarity	NPD5163	Phase 2
0.6994	Remote Similarity	NPD2541	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD3655	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD7037	Approved
0.6978	Remote Similarity	NPD5557	Phase 1
0.6971	Remote Similarity	NPD2097	Approved
0.6971	Remote Similarity	NPD6063	Approved
0.697	Remote Similarity	NPD7450	Phase 2
0.697	Remote Similarity	NPD2239	Approved
0.697	Remote Similarity	NPD3175	Clinical (unspecified phase)
0.697	Remote Similarity	NPD2240	Approved
0.6966	Remote Similarity	NPD2516	Approved
0.6964	Remote Similarity	NPD8323	Discontinued
0.6962	Remote Similarity	NPD4098	Discontinued
0.6959	Remote Similarity	NPD1670	Discontinued
0.6957	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD5355	Approved
0.6954	Remote Similarity	NPD5356	Approved
0.6954	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD8245	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD6862	Phase 2
0.6948	Remote Similarity	NPD2594	Approved
0.6948	Remote Similarity	NPD6830	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD2595	Approved
0.6943	Remote Similarity	NPD3685	Discontinued
0.694	Remote Similarity	NPD6297	Approved
0.6936	Remote Similarity	NPD4678	Approved
0.6936	Remote Similarity	NPD4675	Approved
0.6928	Remote Similarity	NPD7978	Discontinued
0.6927	Remote Similarity	NPD4652	Approved
0.6927	Remote Similarity	NPD2517	Approved
0.6923	Remote Similarity	NPD3965	Phase 1
0.6923	Remote Similarity	NPD5295	Discontinued
0.6923	Remote Similarity	NPD5756	Phase 2
0.6918	Remote Similarity	NPD6584	Phase 3
0.6909	Remote Similarity	NPD7728	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD7466	Approved
0.6899	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.6898	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD3167	Approved
0.6894	Remote Similarity	NPD3164	Approved
0.6894	Remote Similarity	NPD3166	Approved
0.6894	Remote Similarity	NPD3136	Phase 2
0.6894	Remote Similarity	NPD3165	Approved
0.6893	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD2098	Approved
0.6889	Remote Similarity	NPD5137	Approved
0.6886	Remote Similarity	NPD7153	Discontinued
0.6883	Remote Similarity	NPD6580	Approved
0.6883	Remote Similarity	NPD6581	Approved
0.6882	Remote Similarity	NPD7213	Phase 3
0.6882	Remote Similarity	NPD7212	Phase 2
0.6882	Remote Similarity	NPD4483	Discontinued
0.6879	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD2584	Suspended
0.6875	Remote Similarity	NPD7080	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD3909	Discontinued
0.6867	Remote Similarity	NPD2161	Phase 2
0.6864	Remote Similarity	NPD5241	Discontinued
0.6862	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.686	Remote Similarity	NPD6662	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD7495	Discontinued
0.6857	Remote Similarity	NPD8019	Approved
0.6855	Remote Similarity	NPD1819	Approved
0.6855	Remote Similarity	NPD1818	Approved
0.6855	Remote Similarity	NPD1820	Approved
0.6855	Remote Similarity	NPD1817	Approved
0.6854	Remote Similarity	NPD7400	Phase 3
0.6852	Remote Similarity	NPD5718	Phase 2
0.6851	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD5689	Approved
0.6848	Remote Similarity	NPD5688	Approved
0.6848	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD5289	Phase 2
0.6842	Remote Similarity	NPD7447	Phase 1
0.6839	Remote Similarity	NPD6502	Phase 2
0.6826	Remote Similarity	NPD3656	Approved
0.6825	Remote Similarity	NPD7861	Discontinued
0.6825	Remote Similarity	NPD7617	Discontinued
0.6821	Remote Similarity	NPD6238	Discontinued
0.682	Remote Similarity	NPD7967	Discontinued
0.6818	Remote Similarity	NPD6818	Clinical (unspecified phase)

Structure

CID254700 OpenBabel06191716052D 42 45 0 0 1 0 0 0 0 0999 V2000 0.3909 -4.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -4.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -2.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 -3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -5.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 -0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 -0.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 -0.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 -1.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -3.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -3.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -3.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -3.3468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3324 0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 0.9556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5784 -2.3151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6781 -3.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7124 -1.8151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3253 -3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -2.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 2.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -2.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 -4.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -2.4842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -4.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 2.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 -1.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -2.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 22 2 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 21 3 1 6 0 0 0 21 29 1 0 0 0 0 21 36 1 0 0 0 0 24 42 1 0 0 0 0 25 19 1 6 0 0 0 25 30 1 0 0 0 0 25 34 1 0 0 0 0 26 16 1 6 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 20 1 1 0 0 0 27 32 1 0 0 0 0 27 35 1 0 0 0 0 28 31 1 1 0 0 0 28 37 1 0 0 0 0 29 35 2 3 0 0 0 29 38 1 0 0 0 0 30 33 2 3 0 0 0 30 39 1 0 0 0 0 31 34 2 3 0 0 0 31 40 1 0 0 0 0 32 37 1 0 0 0 0 32 41 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11353668
ChEMBL	CHEMBL1927951
ZINC

Physicochemical Properties

Molecular Weight:	575.31
ALogP:	-1.6928
MLogP:	3.88
XLogP:	5.255
# Rotatable Bonds:	16
Polar Surface Area:	130.55
# H-Bond Aceptor:	9
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	42

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