NPASS drugs

Drug Information

Drug ID:	NPD3488
Drug Name:	Org-43902
Molecular Formula:	C19H22N4O2S2
Canonical SMILES:	CSc1nc2sc(c(c2c(n1)c1cccc(c1)OC)N)C(=O)NC(C)(C)C
Standard InCHI:	InChI=1S/C19H22N4O2S2/c1-19(2,3)23-16(24)15-13(20)12-14(10-7-6-8-11(9-10)25-4)21-18(26-5)22-17(12)27-15/h6-9H,20H2,1-5H3,(H,23,24)
Standard InCHIKey:	DVSFSADBOJYPGF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3488

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	488
0.1-0.2	3501
0.2-0.3	9337
0.3-0.4	7577
0.4-0.5	8050
0.5-0.6	1715
0.6-0.7	219
0.7-0.8	3
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	0.7155	NPC157931
Intermediate Similarity	0.7083	NPC257851
Intermediate Similarity	0.7043	NPC243850
Remote Similarity	0.6917	NPC51854
Remote Similarity	0.6914	NPC471762
Remote Similarity	0.6877	NPC9729
Remote Similarity	0.6833	NPC323969
Remote Similarity	0.6792	NPC288987
Remote Similarity	0.6776	NPC66777
Remote Similarity	0.6735	NPC478078
Remote Similarity	0.6722	NPC48317
Remote Similarity	0.6709	NPC45190
Remote Similarity	0.6709	NPC300156
Remote Similarity	0.6707	NPC315822
Remote Similarity	0.668	NPC39092
Remote Similarity	0.664	NPC208898
Remote Similarity	0.6625	NPC16066
Remote Similarity	0.6597	NPC269367
Remote Similarity	0.6578	NPC41982
Remote Similarity	0.657	NPC315061
Remote Similarity	0.6559	NPC153467
Remote Similarity	0.6558	NPC315411
Remote Similarity	0.6552	NPC303374
Remote Similarity	0.6547	NPC168486
Remote Similarity	0.6547	NPC222592
Remote Similarity	0.6543	NPC131885
Remote Similarity	0.6527	NPC471304
Remote Similarity	0.6506	NPC311906
Remote Similarity	0.65	NPC187501
Remote Similarity	0.6477	NPC74619
Remote Similarity	0.6475	NPC96321
Remote Similarity	0.6471	NPC249583
Remote Similarity	0.6471	NPC4687
Remote Similarity	0.6471	NPC321428
Remote Similarity	0.6463	NPC280799
Remote Similarity	0.6452	NPC471615
Remote Similarity	0.6447	NPC238242
Remote Similarity	0.6446	NPC39500
Remote Similarity	0.6423	NPC225279
Remote Similarity	0.6423	NPC472099
Remote Similarity	0.6411	NPC122436
Remote Similarity	0.6411	NPC205372
Remote Similarity	0.6408	NPC46561
Remote Similarity	0.6382	NPC298436
Remote Similarity	0.6371	NPC478141
Remote Similarity	0.6371	NPC144452
Remote Similarity	0.6367	NPC305984
Remote Similarity	0.6364	NPC87413
Remote Similarity	0.6364	NPC473186
Remote Similarity	0.6357	NPC171393
Remote Similarity	0.6357	NPC295452
Remote Similarity	0.6341	NPC184408
Remote Similarity	0.6337	NPC310211
Remote Similarity	0.6337	NPC308137
Remote Similarity	0.6335	NPC140296
Remote Similarity	0.6333	NPC270918
Remote Similarity	0.6327	NPC322064
Remote Similarity	0.6318	NPC148889
Remote Similarity	0.6316	NPC208084
Remote Similarity	0.6314	NPC39370
Remote Similarity	0.631	NPC194740
Remote Similarity	0.6301	NPC169402
Remote Similarity	0.629	NPC150239
Remote Similarity	0.6286	NPC116238
Remote Similarity	0.6285	NPC115595
Remote Similarity	0.6279	NPC475816
Remote Similarity	0.6278	NPC53534
Remote Similarity	0.6278	NPC478083
Remote Similarity	0.6277	NPC230805
Remote Similarity	0.6275	NPC473041
Remote Similarity	0.627	NPC187145
Remote Similarity	0.6269	NPC142385
Remote Similarity	0.6265	NPC198503
Remote Similarity	0.626	NPC474688
Remote Similarity	0.626	NPC260434
Remote Similarity	0.626	NPC62995
Remote Similarity	0.626	NPC148183
Remote Similarity	0.626	NPC152768
Remote Similarity	0.6255	NPC97746
Remote Similarity	0.6255	NPC309845
Remote Similarity	0.625	NPC132539
Remote Similarity	0.625	NPC67401
Remote Similarity	0.6245	NPC274640
Remote Similarity	0.624	NPC220851
Remote Similarity	0.624	NPC101350
Remote Similarity	0.6235	NPC196718
Remote Similarity	0.6235	NPC477516
Remote Similarity	0.6235	NPC49547
Remote Similarity	0.6228	NPC144114
Remote Similarity	0.6228	NPC477891
Remote Similarity	0.6226	NPC477549
Remote Similarity	0.6226	NPC473187
Remote Similarity	0.6222	NPC312872
Remote Similarity	0.6215	NPC130570
Remote Similarity	0.6215	NPC322482
Remote Similarity	0.6213	NPC198401
Remote Similarity	0.621	NPC247803
Remote Similarity	0.621	NPC303658
Remote Similarity	0.6208	NPC223427
Remote Similarity	0.6206	NPC74575
Remote Similarity	0.6204	NPC472098
Remote Similarity	0.6202	NPC235685
Remote Similarity	0.6201	NPC176127
Remote Similarity	0.6198	NPC193238
Remote Similarity	0.6196	NPC217176
Remote Similarity	0.6194	NPC63109
Remote Similarity	0.619	NPC179287
Remote Similarity	0.6189	NPC470020
Remote Similarity	0.6184	NPC249662
Remote Similarity	0.6175	NPC26872
Remote Similarity	0.6175	NPC216612
Remote Similarity	0.6173	NPC82548
Remote Similarity	0.6173	NPC476465
Remote Similarity	0.6173	NPC39679
Remote Similarity	0.6172	NPC475720
Remote Similarity	0.6172	NPC102593
Remote Similarity	0.6172	NPC474192
Remote Similarity	0.6166	NPC470018
Remote Similarity	0.6164	NPC26850
Remote Similarity	0.6163	NPC9894
Remote Similarity	0.6162	NPC470900
Remote Similarity	0.616	NPC174760
Remote Similarity	0.6154	NPC477979
Remote Similarity	0.6154	NPC118228
Remote Similarity	0.6151	NPC329793
Remote Similarity	0.6148	NPC329631
Remote Similarity	0.6144	NPC280638
Remote Similarity	0.6142	NPC329982
Remote Similarity	0.614	NPC152620
Remote Similarity	0.6138	NPC264176
Remote Similarity	0.6135	NPC60621
Remote Similarity	0.6133	NPC105758
Remote Similarity	0.6133	NPC160666
Remote Similarity	0.6133	NPC476686
Remote Similarity	0.6133	NPC476688
Remote Similarity	0.613	NPC477066
Remote Similarity	0.6124	NPC24802
Remote Similarity	0.6124	NPC34770
Remote Similarity	0.6124	NPC253675
Remote Similarity	0.6123	NPC84347
Remote Similarity	0.6121	NPC160381
Remote Similarity	0.6121	NPC204385
Remote Similarity	0.6116	NPC278874
Remote Similarity	0.6116	NPC473239
Remote Similarity	0.6113	NPC236668
Remote Similarity	0.6109	NPC280714
Remote Similarity	0.6107	NPC478082
Remote Similarity	0.6107	NPC72905
Remote Similarity	0.6107	NPC478081
Remote Similarity	0.6107	NPC166712
Remote Similarity	0.6107	NPC477067
Remote Similarity	0.6106	NPC191310
Remote Similarity	0.6106	NPC208060
Remote Similarity	0.6102	NPC230403
Remote Similarity	0.6098	NPC220337
Remote Similarity	0.6096	NPC276657
Remote Similarity	0.6089	NPC146976
Remote Similarity	0.6087	NPC206201
Remote Similarity	0.6087	NPC474798
Remote Similarity	0.6087	NPC51388
Remote Similarity	0.6085	NPC470889
Remote Similarity	0.6084	NPC188400
Remote Similarity	0.6083	NPC176538
Remote Similarity	0.6081	NPC177404
Remote Similarity	0.6081	NPC224632
Remote Similarity	0.6077	NPC6786
Remote Similarity	0.6075	NPC17437
Remote Similarity	0.6075	NPC161801
Remote Similarity	0.6073	NPC110182
Remote Similarity	0.6073	NPC473493
Remote Similarity	0.607	NPC477112
Remote Similarity	0.6069	NPC475844
Remote Similarity	0.6067	NPC316110
Remote Similarity	0.6067	NPC313587
Remote Similarity	0.6067	NPC315893
Remote Similarity	0.6066	NPC215837
Remote Similarity	0.6064	NPC469928
Remote Similarity	0.6063	NPC21638
Remote Similarity	0.6061	NPC208522
Remote Similarity	0.6058	NPC314056
Remote Similarity	0.6057	NPC314176
Remote Similarity	0.6056	NPC308906
Remote Similarity	0.6056	NPC74360
Remote Similarity	0.6056	NPC269270
Remote Similarity	0.6055	NPC246381
Remote Similarity	0.6054	NPC118511
Remote Similarity	0.6053	NPC91868
Remote Similarity	0.6053	NPC63971
Remote Similarity	0.6052	NPC194040
Remote Similarity	0.6049	NPC257511
Remote Similarity	0.6046	NPC473540
Remote Similarity	0.6043	NPC76748
Remote Similarity	0.604	NPC469727
Remote Similarity	0.6038	NPC58209
Remote Similarity	0.6034	NPC307963
Remote Similarity	0.6034	NPC475190
Remote Similarity	0.6033	NPC295898
Remote Similarity	0.6032	NPC242923
Remote Similarity	0.6032	NPC14686
Remote Similarity	0.6031	NPC168922

Drug Structure

NPD3488 OpenBabel08211703112D 30 32 0 0 0 0 0 0 0 0999 V2000 3.2024 2.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 1.7167 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -4.3301 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 -0.6581 2.4781 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 0.3364 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 3.4487 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 3.2213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 1.8364 3.4487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 4.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 4.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 4.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 22 2 0 0 0 0 17 27 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 23 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002958
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	402.12
ALogP	0.8806
MLogP	2.67
XLogP	3.627
HDA	5
HBD	2
Rotatable Bonds	12
TPSA	143.67
RO5 Violation	0