NPASS drugs

Drug Information

Drug ID:	NPD1515
Drug Name:	NS-638
Molecular Formula:	C15H11ClF3N3
Canonical SMILES:	Clc1ccc(cc1)Cn1c(=N)[nH]c2c1ccc(c2)C(F)(F)F
Standard InCHI:	InChI=1S/C15H11ClF3N3/c16-11-4-1-9(2-5-11)8-22-13-6-3-10(15(17,18)19)7-12(13)21-14(22)20/h1-7H,8H2,(H2,20,21)
Standard InCHIKey:	GXQCVUZORDAARJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1515

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	914
0.1-0.2	10804
0.2-0.3	12541
0.3-0.4	4045
0.4-0.5	2103
0.5-0.6	449
0.6-0.7	32
0.7-0.8	2
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	0.7407	NPC125416
Intermediate Similarity	0.7165	NPC317642
Remote Similarity	0.6622	NPC145754
Remote Similarity	0.6571	NPC314141
Remote Similarity	0.6552	NPC475915
Remote Similarity	0.651	NPC469949
Remote Similarity	0.6496	NPC434
Remote Similarity	0.646	NPC114209
Remote Similarity	0.6449	NPC164802
Remote Similarity	0.6406	NPC173991
Remote Similarity	0.637	NPC291610
Remote Similarity	0.6364	NPC288232
Remote Similarity	0.6347	NPC300238
Remote Similarity	0.6333	NPC252794
Remote Similarity	0.6282	NPC325599
Remote Similarity	0.6259	NPC79618
Remote Similarity	0.6258	NPC313352
Remote Similarity	0.6236	NPC471609
Remote Similarity	0.6235	NPC204141
Remote Similarity	0.6224	NPC296163
Remote Similarity	0.6214	NPC77294
Remote Similarity	0.6214	NPC302790
Remote Similarity	0.6207	NPC313673
Remote Similarity	0.6107	NPC191444
Remote Similarity	0.6104	NPC473417
Remote Similarity	0.6101	NPC125746
Remote Similarity	0.6094	NPC229477
Remote Similarity	0.609	NPC322040
Remote Similarity	0.6061	NPC109787
Remote Similarity	0.6054	NPC313449
Remote Similarity	0.6054	NPC192209
Remote Similarity	0.6031	NPC176858
Remote Similarity	0.6	NPC313362
Remote Similarity	0.6	NPC187036
Remote Similarity	0.5976	NPC476297
Remote Similarity	0.5976	NPC476219
Remote Similarity	0.5975	NPC198988
Remote Similarity	0.5974	NPC476950
Remote Similarity	0.5971	NPC474430
Remote Similarity	0.5951	NPC476454
Remote Similarity	0.5941	NPC476464
Remote Similarity	0.5938	NPC216159
Remote Similarity	0.593	NPC470204
Remote Similarity	0.5926	NPC32002
Remote Similarity	0.5926	NPC315348
Remote Similarity	0.5906	NPC320656
Remote Similarity	0.5896	NPC470203
Remote Similarity	0.5896	NPC108800
Remote Similarity	0.5872	NPC477591
Remote Similarity	0.5852	NPC469330
Remote Similarity	0.5839	NPC325252
Remote Similarity	0.5828	NPC317564
Remote Similarity	0.5828	NPC2823
Remote Similarity	0.5828	NPC88097
Remote Similarity	0.5823	NPC282398
Remote Similarity	0.5823	NPC476685
Remote Similarity	0.5823	NPC476687
Remote Similarity	0.5823	NPC476689
Remote Similarity	0.5817	NPC283130
Remote Similarity	0.5817	NPC328683
Remote Similarity	0.5814	NPC134825
Remote Similarity	0.5809	NPC108339
Remote Similarity	0.5808	NPC143872
Remote Similarity	0.5798	NPC79213
Remote Similarity	0.578	NPC276085
Remote Similarity	0.5771	NPC247987
Remote Similarity	0.5769	NPC169016
Remote Similarity	0.575	NPC316104
Remote Similarity	0.575	NPC162417
Remote Similarity	0.5747	NPC122141
Remote Similarity	0.5741	NPC218268
Remote Similarity	0.5723	NPC22079
Remote Similarity	0.5723	NPC222029
Remote Similarity	0.5714	NPC316359
Remote Similarity	0.5714	NPC314058
Remote Similarity	0.5714	NPC30445
Remote Similarity	0.5714	NPC111233
Remote Similarity	0.5714	NPC315617
Remote Similarity	0.5714	NPC316018
Remote Similarity	0.5706	NPC33421
Remote Similarity	0.5697	NPC115611
Remote Similarity	0.5695	NPC264580
Remote Similarity	0.5687	NPC179365
Remote Similarity	0.5679	NPC471123
Remote Similarity	0.5669	NPC250361
Remote Similarity	0.5658	NPC226143
Remote Similarity	0.5657	NPC68650
Remote Similarity	0.5655	NPC470440
Remote Similarity	0.5647	NPC473329
Remote Similarity	0.564	NPC232798
Remote Similarity	0.5636	NPC471164
Remote Similarity	0.5635	NPC317054
Remote Similarity	0.5633	NPC209389
Remote Similarity	0.5629	NPC42483
Remote Similarity	0.5625	NPC225018
Remote Similarity	0.5625	NPC53044
Remote Similarity	0.5621	NPC63545
Remote Similarity	0.562	NPC7067
Remote Similarity	0.5613	NPC41174
Remote Similarity	0.561	NPC469560
Remote Similarity	0.5602	NPC284635
Remote Similarity	0.5602	NPC2949
Remote Similarity	0.5602	NPC59084

Drug Structure

NPD1515 OpenBabel08211701082D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.6180 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -4.0121 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -2.1691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -1.3031 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -3.1691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 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 0.4067 2.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 1.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008844
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	325.06
ALogP	1.3845
MLogP	2.34
XLogP	6.316
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	39.12
RO5 Violation	1