NPASS drugs

Drug Information

Drug ID:	NPD2475
Drug Name:	Abt-126
Molecular Formula:	C17H19N3OS
Canonical SMILES:	c1ccc(cc1)c1nnc(s1)O[C@@H]1C2CC3C[C@H]1CN(C2)C3
Standard InCHI:	InChI=1S/C17H19N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,11,13-15H,6-10H2/t11?,13-,14?,15-/m0/s1
Standard InCHIKey:	QZDCYUCETTWCMO-CDFKWJNJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2475

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	276
0.1-0.2	1482
0.2-0.3	9778
0.3-0.4	13868
0.4-0.5	4432
0.5-0.6	1032
0.6-0.7	22
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	0.6319	NPC472122
Remote Similarity	0.6319	NPC24594
Remote Similarity	0.6307	NPC81229
Remote Similarity	0.6307	NPC255229
Remote Similarity	0.6272	NPC116519
Remote Similarity	0.6237	NPC472104
Remote Similarity	0.6235	NPC472100
Remote Similarity	0.6216	NPC472105
Remote Similarity	0.6216	NPC187827
Remote Similarity	0.6196	NPC326575
Remote Similarity	0.6175	NPC189812
Remote Similarity	0.6175	NPC329688
Remote Similarity	0.615	NPC472110
Remote Similarity	0.615	NPC472108
Remote Similarity	0.615	NPC139291
Remote Similarity	0.615	NPC472109
Remote Similarity	0.612	NPC472123
Remote Similarity	0.6085	NPC79062
Remote Similarity	0.6085	NPC472107
Remote Similarity	0.6075	NPC133261
Remote Similarity	0.6044	NPC317430
Remote Similarity	0.6032	NPC258480
Remote Similarity	0.5979	NPC19679
Remote Similarity	0.5976	NPC243162
Remote Similarity	0.5969	NPC66210
Remote Similarity	0.5957	NPC15840
Remote Similarity	0.5955	NPC477156
Remote Similarity	0.5955	NPC477157
Remote Similarity	0.593	NPC195461
Remote Similarity	0.593	NPC79129
Remote Similarity	0.593	NPC81654
Remote Similarity	0.593	NPC49196
Remote Similarity	0.593	NPC313985
Remote Similarity	0.593	NPC249150
Remote Similarity	0.5909	NPC50503
Remote Similarity	0.5888	NPC472193
Remote Similarity	0.5876	NPC472112
Remote Similarity	0.5864	NPC472119
Remote Similarity	0.5846	NPC472097
Remote Similarity	0.5838	NPC477890
Remote Similarity	0.5816	NPC472113
Remote Similarity	0.5812	NPC143533
Remote Similarity	0.5795	NPC469501
Remote Similarity	0.5795	NPC321617
Remote Similarity	0.5795	NPC95783
Remote Similarity	0.5795	NPC469470
Remote Similarity	0.5793	NPC478079
Remote Similarity	0.5773	NPC472323
Remote Similarity	0.5769	NPC477158
Remote Similarity	0.5761	NPC471178
Remote Similarity	0.5756	NPC104483
Remote Similarity	0.5747	NPC472103
Remote Similarity	0.5746	NPC129721
Remote Similarity	0.5729	NPC163055
Remote Similarity	0.5723	NPC477155
Remote Similarity	0.5722	NPC126492
Remote Similarity	0.5714	NPC203754
Remote Similarity	0.5714	NPC150048
Remote Similarity	0.5714	NPC314192
Remote Similarity	0.5707	NPC469541
Remote Similarity	0.5707	NPC78375
Remote Similarity	0.5707	NPC469813
Remote Similarity	0.5707	NPC476446
Remote Similarity	0.5707	NPC474217
Remote Similarity	0.5693	NPC294909
Remote Similarity	0.5693	NPC199851
Remote Similarity	0.5693	NPC312870
Remote Similarity	0.5693	NPC128265
Remote Similarity	0.5693	NPC254240
Remote Similarity	0.5691	NPC477889
Remote Similarity	0.5684	NPC248454
Remote Similarity	0.5684	NPC234987
Remote Similarity	0.5676	NPC475420
Remote Similarity	0.5667	NPC161108
Remote Similarity	0.5663	NPC111602
Remote Similarity	0.5663	NPC175474
Remote Similarity	0.5663	NPC63199
Remote Similarity	0.5663	NPC196251
Remote Similarity	0.5663	NPC102338
Remote Similarity	0.5657	NPC20144
Remote Similarity	0.5652	NPC59779
Remote Similarity	0.5652	NPC471177
Remote Similarity	0.5652	NPC71079
Remote Similarity	0.5652	NPC124542
Remote Similarity	0.565	NPC245916
Remote Similarity	0.5644	NPC329825
Remote Similarity	0.5641	NPC478077
Remote Similarity	0.5638	NPC158129
Remote Similarity	0.5635	NPC473297
Remote Similarity	0.5635	NPC329858
Remote Similarity	0.5633	NPC317031
Remote Similarity	0.5632	NPC134586
Remote Similarity	0.5629	NPC473417
Remote Similarity	0.5625	NPC300688
Remote Similarity	0.5625	NPC264580
Remote Similarity	0.5625	NPC168486
Remote Similarity	0.5625	NPC249662
Remote Similarity	0.5625	NPC222592
Remote Similarity	0.5619	NPC472294
Remote Similarity	0.5618	NPC21605
Remote Similarity	0.5615	NPC154293
Remote Similarity	0.5613	NPC251936
Remote Similarity	0.5602	NPC151939
Remote Similarity	0.5602	NPC211997

Drug Structure

NPD2475 OpenBabel08211702172D 22 26 0 0 1 0 0 0 0 0999 V2000 -4.4617 0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 1.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8366 -0.0055 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 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 4.0761 1.2875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 12 16 1 0 0 0 0 13 6 1 1 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 15 21 1 1 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	313.12
ALogP	-0.3594
MLogP	2.78
XLogP	3.967
HDA	3
HBD	0
Rotatable Bonds	3
TPSA	66.49
RO5 Violation	0