NPASS drugs

Drug Information

Drug ID:	NPD2290
Drug Name:	AS-3201
Molecular Formula:	C17H11BrFN3O4
Canonical SMILES:	OC1=NC(=O)[C@]2(C1)C(=O)N(Cc1ccc(cc1F)Br)C(=O)c1n2ccc1
Standard InCHI:	InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1
Standard InCHIKey:	QCVNMNYRNIMDKV-QGZVFWFLSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2290

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	340
0.1-0.2	4595
0.2-0.3	13259
0.3-0.4	8854
0.4-0.5	1644
0.5-0.6	1567
0.6-0.7	608
0.7-0.8	23
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.774	NPC472260
Intermediate Similarity	0.7594	NPC469529
Intermediate Similarity	0.7486	NPC473706
Intermediate Similarity	0.7459	NPC474383
Intermediate Similarity	0.7363	NPC477004
Intermediate Similarity	0.7192	NPC237414
Intermediate Similarity	0.7189	NPC27296
Intermediate Similarity	0.7157	NPC46022
Intermediate Similarity	0.7157	NPC112489
Intermediate Similarity	0.712	NPC54214

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Drug Structure

NPD2290 OpenBabel08211702172D 27 30 0 0 1 0 0 0 0 0999 V2000 0.3256 -1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 1.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 2.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8666 -0.4839 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 2.4194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 1.2933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 0.9677 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 1.4414 3.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -1.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 3.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 12 2 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 22 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 20 2 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 14 24 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 25 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 26 2 0 0 0 0 17 7 1 6 0 0 0 17 22 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003522; DNCL002967
DrugBank	DB05327
ChEMBL	CHEMBL334830
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	153948
ChEBI
CAS Number	147254-64-6

Drug Properties

Molecular Weight	418.99
ALogP	-0.4664
MLogP	2.34
XLogP	1.894
HDA	7
HBD	1
Rotatable Bonds	5
TPSA	91.97
RO5 Violation	0