NPASS drugs

Drug Information

Drug ID:	NPD6608
Drug Name:
Molecular Formula:	C26H31N3O4
Canonical SMILES:	CC(=NCCCOc1ccc(cc1)C(=O)N1CCC(CC1)N1C(=O)CCc2c1cccc2)O
Standard InCHI:	InChI=1S/C26H31N3O4/c1-19(30)27-15-4-18-33-23-10-7-21(8-11-23)26(32)28-16-13-22(14-17-28)29-24-6-3-2-5-20(24)9-12-25(29)31/h2-3,5-8,10-11,22H,4,9,12-18H2,1H3,(H,27,30)
Standard InCHIKey:	KSNUCNRMDYJBKT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6608

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	210
0.1-0.2	1325
0.2-0.3	6065
0.3-0.4	6220
0.4-0.5	5467
0.5-0.6	9864
0.6-0.7	1622
0.7-0.8	117
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.791	NPC299582
Intermediate Similarity	0.7846	NPC268077
Intermediate Similarity	0.7795	NPC41216
Intermediate Similarity	0.7795	NPC207971
Intermediate Similarity	0.772	NPC71124
Intermediate Similarity	0.772	NPC100863
Intermediate Similarity	0.768	NPC5374
Intermediate Similarity	0.7641	NPC67904
Intermediate Similarity	0.7604	NPC254957
Intermediate Similarity	0.7604	NPC471825
Intermediate Similarity	0.7552	NPC473004
Intermediate Similarity	0.7538	NPC234933
Intermediate Similarity	0.7512	NPC313327
Intermediate Similarity	0.75	NPC73280
Intermediate Similarity	0.75	NPC28510
Intermediate Similarity	0.7485	NPC266425
Intermediate Similarity	0.7475	NPC15987
Intermediate Similarity	0.7474	NPC198401
Intermediate Similarity	0.7462	NPC138830
Intermediate Similarity	0.7461	NPC204970
Intermediate Similarity	0.7448	NPC45389
Intermediate Similarity	0.7442	NPC308197
Intermediate Similarity	0.7413	NPC198160
Intermediate Similarity	0.7413	NPC308943
Intermediate Similarity	0.7402	NPC264176
Intermediate Similarity	0.7386	NPC144691
Intermediate Similarity	0.7371	NPC206109
Intermediate Similarity	0.7371	NPC114039
Intermediate Similarity	0.7358	NPC174629
Intermediate Similarity	0.7354	NPC270301
Intermediate Similarity	0.7351	NPC471648
Intermediate Similarity	0.7348	NPC93653
Intermediate Similarity	0.733	NPC473007
Intermediate Similarity	0.732	NPC1820
Intermediate Similarity	0.7317	NPC116178
Intermediate Similarity	0.7302	NPC222524
Intermediate Similarity	0.7296	NPC230313
Intermediate Similarity	0.7282	NPC321166
Intermediate Similarity	0.7282	NPC217903
Intermediate Similarity	0.7277	NPC477161
Intermediate Similarity	0.7268	NPC473569
Intermediate Similarity	0.7268	NPC473008
Intermediate Similarity	0.7264	NPC473460
Intermediate Similarity	0.7264	NPC122886
Intermediate Similarity	0.7263	NPC327005
Intermediate Similarity	0.7241	NPC478075
Intermediate Similarity	0.7236	NPC241263
Intermediate Similarity	0.7233	NPC159815
Intermediate Similarity	0.7232	NPC242000
Intermediate Similarity	0.723	NPC476436
Intermediate Similarity	0.7216	NPC9373
Intermediate Similarity	0.7214	NPC311357
Intermediate Similarity	0.7214	NPC473005
Intermediate Similarity	0.7211	NPC5167
Intermediate Similarity	0.7206	NPC329567
Intermediate Similarity	0.7206	NPC330683
Intermediate Similarity	0.7198	NPC473006
Intermediate Similarity	0.7196	NPC248903
Intermediate Similarity	0.7183	NPC473449
Intermediate Similarity	0.7173	NPC288305
Intermediate Similarity	0.717	NPC148124
Intermediate Similarity	0.7165	NPC21425
Intermediate Similarity	0.7163	NPC55470
Intermediate Similarity	0.7163	NPC66777
Intermediate Similarity	0.7156	NPC318525
Intermediate Similarity	0.7156	NPC10653
Intermediate Similarity	0.715	NPC26928
Intermediate Similarity	0.715	NPC10732
Intermediate Similarity	0.7143	NPC14339
Intermediate Similarity	0.7143	NPC77777
Intermediate Similarity	0.7143	NPC87714
Intermediate Similarity	0.7129	NPC288759
Intermediate Similarity	0.7128	NPC307640
Intermediate Similarity	0.7123	NPC99724
Intermediate Similarity	0.712	NPC85613
Intermediate Similarity	0.7115	NPC30749
Intermediate Similarity	0.7113	NPC262725
Intermediate Similarity	0.7105	NPC127082
Intermediate Similarity	0.7103	NPC21638
Intermediate Similarity	0.71	NPC112937
Intermediate Similarity	0.7095	NPC305984
Intermediate Similarity	0.7087	NPC471561
Intermediate Similarity	0.7085	NPC477258
Intermediate Similarity	0.7083	NPC28368
Intermediate Similarity	0.7075	NPC472099
Intermediate Similarity	0.7073	NPC16249
Intermediate Similarity	0.7073	NPC222561
Intermediate Similarity	0.7067	NPC470482
Intermediate Similarity	0.7067	NPC305542
Intermediate Similarity	0.7067	NPC470481
Intermediate Similarity	0.7064	NPC476429
Intermediate Similarity	0.7059	NPC313112
Intermediate Similarity	0.7059	NPC163829
Intermediate Similarity	0.7059	NPC301292
Intermediate Similarity	0.7059	NPC473422
Intermediate Similarity	0.7056	NPC22476
Intermediate Similarity	0.7043	NPC254700
Intermediate Similarity	0.7042	NPC329830
Intermediate Similarity	0.7041	NPC477259
Intermediate Similarity	0.7041	NPC169387
Intermediate Similarity	0.7039	NPC207873
Intermediate Similarity	0.7039	NPC100573
Intermediate Similarity	0.7035	NPC243626
Intermediate Similarity	0.703	NPC127178
Intermediate Similarity	0.7027	NPC133470
Intermediate Similarity	0.7027	NPC191863
Intermediate Similarity	0.7027	NPC289776
Intermediate Similarity	0.7024	NPC158551
Intermediate Similarity	0.7016	NPC9475
Intermediate Similarity	0.7015	NPC17677
Intermediate Similarity	0.7011	NPC301163
Intermediate Similarity	0.7005	NPC471762
Intermediate Similarity	0.7005	NPC477160
Intermediate Similarity	0.7005	NPC208890
Intermediate Similarity	0.7005	NPC194740
Intermediate Similarity	0.7	NPC298449
Intermediate Similarity	0.7	NPC189661
Remote Similarity	0.6995	NPC323969
Remote Similarity	0.6995	NPC315257
Remote Similarity	0.699	NPC212123
Remote Similarity	0.6989	NPC204867
Remote Similarity	0.6985	NPC203972
Remote Similarity	0.6978	NPC119669
Remote Similarity	0.6974	NPC235194
Remote Similarity	0.6967	NPC148183
Remote Similarity	0.6967	NPC38964
Remote Similarity	0.6967	NPC152768
Remote Similarity	0.6965	NPC24228
Remote Similarity	0.6961	NPC474077
Remote Similarity	0.6959	NPC314659
Remote Similarity	0.6955	NPC329631
Remote Similarity	0.6943	NPC298320
Remote Similarity	0.6942	NPC246140
Remote Similarity	0.6942	NPC195787
Remote Similarity	0.6939	NPC116007
Remote Similarity	0.6938	NPC295479
Remote Similarity	0.6938	NPC220241
Remote Similarity	0.6931	NPC469915
Remote Similarity	0.6927	NPC311906
Remote Similarity	0.6919	NPC283207
Remote Similarity	0.6916	NPC128115
Remote Similarity	0.6907	NPC197335
Remote Similarity	0.6906	NPC151171
Remote Similarity	0.6905	NPC472098
Remote Similarity	0.6901	NPC82056
Remote Similarity	0.6898	NPC135006
Remote Similarity	0.689	NPC269367
Remote Similarity	0.6881	NPC478078
Remote Similarity	0.6878	NPC473105
Remote Similarity	0.6878	NPC471651
Remote Similarity	0.6875	NPC475816
Remote Similarity	0.6869	NPC298436
Remote Similarity	0.6866	NPC115588
Remote Similarity	0.6866	NPC97746
Remote Similarity	0.6865	NPC113946
Remote Similarity	0.6861	NPC184680
Remote Similarity	0.6857	NPC471532
Remote Similarity	0.6854	NPC126556
Remote Similarity	0.6853	NPC87391
Remote Similarity	0.6847	NPC193906
Remote Similarity	0.6847	NPC23080
Remote Similarity	0.6842	NPC475133
Remote Similarity	0.6839	NPC315631
Remote Similarity	0.683	NPC474183
Remote Similarity	0.683	NPC470784
Remote Similarity	0.683	NPC470785
Remote Similarity	0.6829	NPC471489
Remote Similarity	0.6825	NPC471652
Remote Similarity	0.6824	NPC218323
Remote Similarity	0.6823	NPC164608
Remote Similarity	0.6822	NPC303658
Remote Similarity	0.6818	NPC471316
Remote Similarity	0.681	NPC476651
Remote Similarity	0.681	NPC470020
Remote Similarity	0.6806	NPC471604
Remote Similarity	0.6804	NPC157931
Remote Similarity	0.6802	NPC231382
Remote Similarity	0.6802	NPC315542
Remote Similarity	0.68	NPC203628
Remote Similarity	0.68	NPC92803
Remote Similarity	0.6794	NPC90185
Remote Similarity	0.6794	NPC205926
Remote Similarity	0.6792	NPC236668
Remote Similarity	0.6791	NPC288110
Remote Similarity	0.6791	NPC37957
Remote Similarity	0.6784	NPC477186
Remote Similarity	0.6784	NPC75179
Remote Similarity	0.6777	NPC218303
Remote Similarity	0.6777	NPC82541
Remote Similarity	0.6772	NPC471130
Remote Similarity	0.6772	NPC153631
Remote Similarity	0.6771	NPC96901
Remote Similarity	0.6771	NPC276993
Remote Similarity	0.6771	NPC476220
Remote Similarity	0.6771	NPC293255
Remote Similarity	0.6771	NPC181138
Remote Similarity	0.6771	NPC253675
Remote Similarity	0.6771	NPC214626
Remote Similarity	0.6771	NPC160113
Remote Similarity	0.6771	NPC21752

Drug Structure

NPD6608 OpenBabel08211710072D 34 37 0 0 1 0 0 0 0 0999 V2000 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 20 2 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 21 2 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 28 1 0 0 0 0 18 33 1 0 0 0 0 19 27 2 3 0 0 0 19 30 1 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 33 1 0 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 26 32 2 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001062
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	114904
ChEBI
CAS Number

Drug Properties

Molecular Weight	449.23
ALogP	-2.4904
MLogP	3.55
XLogP	4.192
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	82.44
RO5 Violation	0