NPASS drugs

Drug Information

Drug ID:	NPD4707
Drug Name:
Molecular Formula:	C21H29N3O4
Canonical SMILES:	OC(=O)CCC/C=CC[C@H]1[C@H]2CC[C@@H]([C@H]1CNNC(=Nc1ccccc1)O)O2
Standard InCHI:	InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-/t16-,17+,18-,19+/m1/s1
Standard InCHIKey:	RJNDVCNWVBWHLY-OQMICVBCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4707

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	88
0.1-0.2	599
0.2-0.3	2205
0.3-0.4	13446
0.4-0.5	12498
0.5-0.6	1924
0.6-0.7	130
0.7-0.8	0
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
Remote Similarity	0.6783	NPC314992
Remote Similarity	0.6753	NPC287358
Remote Similarity	0.6643	NPC2265
Remote Similarity	0.6604	NPC472103
Remote Similarity	0.6566	NPC211525
Remote Similarity	0.6566	NPC153694
Remote Similarity	0.6554	NPC35996
Remote Similarity	0.6548	NPC472121
Remote Similarity	0.6527	NPC97380
Remote Similarity	0.6527	NPC148468
Remote Similarity	0.6527	NPC243673
Remote Similarity	0.6527	NPC310403
Remote Similarity	0.6527	NPC263709
Remote Similarity	0.6527	NPC63210
Remote Similarity	0.649	NPC58827
Remote Similarity	0.649	NPC72473
Remote Similarity	0.649	NPC307437
Remote Similarity	0.6471	NPC470069
Remote Similarity	0.6471	NPC52059
Remote Similarity	0.6447	NPC101372
Remote Similarity	0.6425	NPC52262
Remote Similarity	0.6415	NPC316202
Remote Similarity	0.6403	NPC327481
Remote Similarity	0.64	NPC317758
Remote Similarity	0.6391	NPC309531
Remote Similarity	0.6391	NPC472102
Remote Similarity	0.6379	NPC210415
Remote Similarity	0.6379	NPC298851
Remote Similarity	0.6379	NPC276993
Remote Similarity	0.6379	NPC21752
Remote Similarity	0.6379	NPC293255
Remote Similarity	0.6379	NPC181138
Remote Similarity	0.637	NPC169328
Remote Similarity	0.6364	NPC474584
Remote Similarity	0.6358	NPC474926
Remote Similarity	0.6353	NPC286871
Remote Similarity	0.6347	NPC161827
Remote Similarity	0.6345	NPC197470
Remote Similarity	0.6335	NPC314287
Remote Similarity	0.6327	NPC237420
Remote Similarity	0.6327	NPC310467
Remote Similarity	0.6319	NPC259678
Remote Similarity	0.6312	NPC57976
Remote Similarity	0.6296	NPC311330
Remote Similarity	0.6294	NPC329011
Remote Similarity	0.6286	NPC285622
Remote Similarity	0.6276	NPC470550
Remote Similarity	0.6258	NPC477556
Remote Similarity	0.625	NPC114808
Remote Similarity	0.6242	NPC80150
Remote Similarity	0.6236	NPC218594
Remote Similarity	0.6236	NPC99043
Remote Similarity	0.6235	NPC315266
Remote Similarity	0.6224	NPC319579
Remote Similarity	0.622	NPC472100
Remote Similarity	0.622	NPC470579
Remote Similarity	0.6209	NPC477937
Remote Similarity	0.6207	NPC469462
Remote Similarity	0.6188	NPC181527
Remote Similarity	0.6187	NPC164859
Remote Similarity	0.617	NPC90967
Remote Similarity	0.6168	NPC314223
Remote Similarity	0.6164	NPC205652
Remote Similarity	0.6163	NPC176983
Remote Similarity	0.6163	NPC99632
Remote Similarity	0.6163	NPC282339
Remote Similarity	0.6158	NPC13367
Remote Similarity	0.6145	NPC475168
Remote Similarity	0.6145	NPC7817
Remote Similarity	0.614	NPC36495
Remote Similarity	0.6139	NPC91615
Remote Similarity	0.6133	NPC478014
Remote Similarity	0.6133	NPC478015
Remote Similarity	0.6133	NPC190663
Remote Similarity	0.6133	NPC478016
Remote Similarity	0.6124	NPC203202
Remote Similarity	0.6124	NPC264482
Remote Similarity	0.6121	NPC264589
Remote Similarity	0.612	NPC282092
Remote Similarity	0.6108	NPC473298
Remote Similarity	0.6105	NPC201424
Remote Similarity	0.6105	NPC68650
Remote Similarity	0.6105	NPC143457
Remote Similarity	0.6101	NPC314835
Remote Similarity	0.6099	NPC97584
Remote Similarity	0.6092	NPC472106
Remote Similarity	0.6089	NPC186669
Remote Similarity	0.6087	NPC181928
Remote Similarity	0.6087	NPC469828
Remote Similarity	0.6084	NPC212799
Remote Similarity	0.6074	NPC476483
Remote Similarity	0.6071	NPC474430
Remote Similarity	0.6069	NPC472101
Remote Similarity	0.6069	NPC85651
Remote Similarity	0.6069	NPC472120
Remote Similarity	0.6062	NPC122542
Remote Similarity	0.6058	NPC10781
Remote Similarity	0.6058	NPC293628
Remote Similarity	0.6058	NPC324569
Remote Similarity	0.6058	NPC122493
Remote Similarity	0.6057	NPC278887
Remote Similarity	0.6056	NPC6974
Remote Similarity	0.6053	NPC291027
Remote Similarity	0.6053	NPC169485
Remote Similarity	0.6053	NPC160493
Remote Similarity	0.6053	NPC213126
Remote Similarity	0.6053	NPC317474
Remote Similarity	0.6053	NPC84281
Remote Similarity	0.6049	NPC239770
Remote Similarity	0.6047	NPC193410
Remote Similarity	0.6045	NPC83241
Remote Similarity	0.6044	NPC469831
Remote Similarity	0.6044	NPC477159
Remote Similarity	0.6038	NPC64897
Remote Similarity	0.6038	NPC90693
Remote Similarity	0.6036	NPC470902
Remote Similarity	0.6034	NPC476441
Remote Similarity	0.6026	NPC122235
Remote Similarity	0.6026	NPC477061
Remote Similarity	0.6026	NPC45777
Remote Similarity	0.6022	NPC474059
Remote Similarity	0.6014	NPC101139
Remote Similarity	0.6012	NPC474058
Remote Similarity	0.6012	NPC248117
Remote Similarity	0.6012	NPC225319
Remote Similarity	0.6012	NPC73655
Remote Similarity	0.6011	NPC469829
Remote Similarity	0.6011	NPC476425
Remote Similarity	0.6	NPC229353
Remote Similarity	0.6	NPC469830
Remote Similarity	0.5989	NPC475962
Remote Similarity	0.5989	NPC472118
Remote Similarity	0.5989	NPC25401
Remote Similarity	0.5988	NPC319645
Remote Similarity	0.5987	NPC477432
Remote Similarity	0.5979	NPC34717
Remote Similarity	0.5978	NPC95412
Remote Similarity	0.5977	NPC472117
Remote Similarity	0.5976	NPC477155
Remote Similarity	0.5976	NPC475763
Remote Similarity	0.5973	NPC147957
Remote Similarity	0.5966	NPC279527
Remote Similarity	0.5966	NPC214960
Remote Similarity	0.5965	NPC473297
Remote Similarity	0.5963	NPC471265
Remote Similarity	0.5963	NPC471264
Remote Similarity	0.5963	NPC475707
Remote Similarity	0.5957	NPC178681
Remote Similarity	0.5957	NPC471317
Remote Similarity	0.5956	NPC159963
Remote Similarity	0.5951	NPC243162
Remote Similarity	0.5943	NPC113056
Remote Similarity	0.5943	NPC189116
Remote Similarity	0.5943	NPC138293
Remote Similarity	0.5943	NPC313757
Remote Similarity	0.5938	NPC253476
Remote Similarity	0.5935	NPC47667
Remote Similarity	0.5935	NPC325013
Remote Similarity	0.5932	NPC223595
Remote Similarity	0.5932	NPC224970
Remote Similarity	0.5932	NPC167724
Remote Similarity	0.5932	NPC473000
Remote Similarity	0.593	NPC36836
Remote Similarity	0.593	NPC29285
Remote Similarity	0.593	NPC63370
Remote Similarity	0.593	NPC477156
Remote Similarity	0.593	NPC477157
Remote Similarity	0.5928	NPC478039
Remote Similarity	0.5924	NPC245741
Remote Similarity	0.5921	NPC130931
Remote Similarity	0.5918	NPC273814
Remote Similarity	0.5917	NPC470274
Remote Similarity	0.5917	NPC300443
Remote Similarity	0.5916	NPC302548
Remote Similarity	0.5915	NPC108852
Remote Similarity	0.5915	NPC88267
Remote Similarity	0.5915	NPC194390
Remote Similarity	0.5915	NPC224610
Remote Similarity	0.5915	NPC111586
Remote Similarity	0.5915	NPC261709
Remote Similarity	0.5915	NPC43477
Remote Similarity	0.5915	NPC113326
Remote Similarity	0.5914	NPC14994
Remote Similarity	0.5912	NPC246913
Remote Similarity	0.5909	NPC283130
Remote Similarity	0.5909	NPC328683
Remote Similarity	0.5907	NPC475489
Remote Similarity	0.5906	NPC478076
Remote Similarity	0.5906	NPC188010
Remote Similarity	0.5904	NPC314114
Remote Similarity	0.5904	NPC262216
Remote Similarity	0.5904	NPC190945
Remote Similarity	0.5901	NPC279045
Remote Similarity	0.5901	NPC113325
Remote Similarity	0.5896	NPC113946
Remote Similarity	0.5896	NPC123241
Remote Similarity	0.5896	NPC61013
Remote Similarity	0.5896	NPC24617
Remote Similarity	0.5895	NPC198205
Remote Similarity	0.5895	NPC221687

Drug Structure

NPD4707 OpenBabel08211705272D 32 34 0 0 1 0 0 0 0 0999 V2000 0.6948 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 1.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 0.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 1.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -1.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 -0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 -2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 -1.3323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9563 -1.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8098 -0.5932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7609 -1.9022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0569 3.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -1.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 -1.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -2.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 -0.9831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 3.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 4.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 -1.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 -0.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 5.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 10 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 14 1 6 0 0 0 17 19 1 0 0 0 0 18 12 1 6 0 0 0 18 28 1 0 0 0 0 19 13 1 6 0 0 0 19 28 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 2 3 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004568
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6437074
ChEBI
CAS Number

Drug Properties

Molecular Weight	387.22
ALogP	-1.6336
MLogP	3
XLogP	5.315
HDA	7
HBD	4
Rotatable Bonds	13
TPSA	103.18
RO5 Violation	2