NPASS drugs

Drug Information

Drug ID:	NPD9702
Drug Name:	B-428
Molecular Formula:	C9H7IN2S
Canonical SMILES:	NC(=N)c1sc2c(c1)c(I)ccc2
Standard InCHI:	InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)
Standard InCHIKey:	YERQOXAYAFWFEJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9702

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	723
0.1-0.2	8575
0.2-0.3	11774
0.3-0.4	8498
0.4-0.5	1152
0.5-0.6	164
0.6-0.7	3
0.7-0.8	1
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	0.7115	NPC148231
Remote Similarity	0.6275	NPC299134
Remote Similarity	0.6019	NPC471376
Remote Similarity	0.6019	NPC244738
Remote Similarity	0.598	NPC219246
Remote Similarity	0.5948	NPC469330
Remote Similarity	0.5943	NPC325662
Remote Similarity	0.5943	NPC98269
Remote Similarity	0.5909	NPC119677
Remote Similarity	0.5902	NPC469974
Remote Similarity	0.5842	NPC52330
Remote Similarity	0.5833	NPC8981
Remote Similarity	0.5825	NPC229235
Remote Similarity	0.5825	NPC470795
Remote Similarity	0.5812	NPC322040
Remote Similarity	0.5812	NPC7067
Remote Similarity	0.5789	NPC161108
Remote Similarity	0.578	NPC195713
Remote Similarity	0.5741	NPC12857
Remote Similarity	0.5728	NPC5324
Remote Similarity	0.5728	NPC473206
Remote Similarity	0.5714	NPC169016
Remote Similarity	0.569	NPC191444
Remote Similarity	0.5678	NPC300455
Remote Similarity	0.566	NPC122327
Remote Similarity	0.566	NPC112609
Remote Similarity	0.566	NPC113000
Remote Similarity	0.5649	NPC317031
Remote Similarity	0.5634	NPC130655
Remote Similarity	0.563	NPC108339
Remote Similarity	0.5619	NPC470796
Remote Similarity	0.5607	NPC98976
Remote Similarity	0.5607	NPC276699
Remote Similarity	0.5603	NPC176858

Drug Structure

External Identifiers

TTD	DIB016598
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.94
ALogP	1.5341
MLogP	2.01
XLogP	3.017
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	78.11
RO5 Violation	0