NPASS drugs

Drug Information

Drug ID:	NPD9452
Drug Name:
Molecular Formula:	C8H17N3O2S
Canonical SMILES:	CC(=N)NCCSCC[C@@H](C(=O)O)N
Standard InCHI:	InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
Standard InCHIKey:	MOLOJNHYNHBPCW-ZETCQYMHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9452

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	365
0.1-0.2	21935
0.2-0.3	7159
0.3-0.4	1030
0.4-0.5	242
0.5-0.6	101
0.6-0.7	53
0.7-0.8	4
0.8-0.85	1
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	0.8	NPC321419
Intermediate Similarity	0.7258	NPC152451
Intermediate Similarity	0.7258	NPC193989
Intermediate Similarity	0.7258	NPC170739
Intermediate Similarity	0.7015	NPC283786
Remote Similarity	0.6935	NPC204364
Remote Similarity	0.6923	NPC317815
Remote Similarity	0.6875	NPC125736
Remote Similarity	0.6774	NPC198196
Remote Similarity	0.6757	NPC81647
Remote Similarity	0.6716	NPC102815
Remote Similarity	0.6615	NPC319175
Remote Similarity	0.6615	NPC114990
Remote Similarity	0.6575	NPC174304
Remote Similarity	0.6575	NPC325597
Remote Similarity	0.6567	NPC321118
Remote Similarity	0.6567	NPC316889
Remote Similarity	0.6508	NPC136476
Remote Similarity	0.6508	NPC49952
Remote Similarity	0.6494	NPC328457
Remote Similarity	0.6471	NPC10915
Remote Similarity	0.6447	NPC133183
Remote Similarity	0.6438	NPC289691
Remote Similarity	0.6389	NPC322206
Remote Similarity	0.6389	NPC118429
Remote Similarity	0.6353	NPC199072
Remote Similarity	0.6351	NPC278881
Remote Similarity	0.6324	NPC145235
Remote Similarity	0.6316	NPC319046
Remote Similarity	0.6269	NPC202525
Remote Similarity	0.625	NPC185755
Remote Similarity	0.625	NPC297220
Remote Similarity	0.625	NPC213876
Remote Similarity	0.625	NPC306238
Remote Similarity	0.625	NPC248970
Remote Similarity	0.6234	NPC126779
Remote Similarity	0.6216	NPC226453
Remote Similarity	0.6216	NPC103130
Remote Similarity	0.6212	NPC328378
Remote Similarity	0.6203	NPC315897
Remote Similarity	0.6197	NPC189301
Remote Similarity	0.6197	NPC176164
Remote Similarity	0.6176	NPC245768
Remote Similarity	0.6111	NPC327748
Remote Similarity	0.6111	NPC317143
Remote Similarity	0.6111	NPC321468
Remote Similarity	0.6111	NPC316826
Remote Similarity	0.6111	NPC254541
Remote Similarity	0.6098	NPC315780
Remote Similarity	0.6061	NPC153370
Remote Similarity	0.6056	NPC82239
Remote Similarity	0.6056	NPC318260
Remote Similarity	0.6056	NPC317147
Remote Similarity	0.6053	NPC327985
Remote Similarity	0.6053	NPC325534
Remote Similarity	0.6027	NPC329564
Remote Similarity	0.6027	NPC327170
Remote Similarity	0.6	NPC327831
Remote Similarity	0.5968	NPC326992
Remote Similarity	0.5968	NPC121517
Remote Similarity	0.5968	NPC168375
Remote Similarity	0.5938	NPC198301
Remote Similarity	0.5915	NPC38463
Remote Similarity	0.589	NPC321536
Remote Similarity	0.589	NPC320598
Remote Similarity	0.5873	NPC254482
Remote Similarity	0.5873	NPC110533
Remote Similarity	0.5873	NPC326808
Remote Similarity	0.5873	NPC317691
Remote Similarity	0.5857	NPC60672
Remote Similarity	0.5857	NPC322091
Remote Similarity	0.5833	NPC278209
Remote Similarity	0.5811	NPC143722
Remote Similarity	0.5811	NPC177191
Remote Similarity	0.5789	NPC117829
Remote Similarity	0.5781	NPC291186
Remote Similarity	0.5781	NPC167986
Remote Similarity	0.5714	NPC190184
Remote Similarity	0.5714	NPC197087
Remote Similarity	0.5694	NPC325985
Remote Similarity	0.5692	NPC325097
Remote Similarity	0.5692	NPC132307
Remote Similarity	0.5692	NPC126925
Remote Similarity	0.5647	NPC191774
Remote Similarity	0.5606	NPC327698
Remote Similarity	0.5606	NPC118459
Remote Similarity	0.5606	NPC191136
Remote Similarity	0.5606	NPC329263

Drug Structure

External Identifiers

TTD	DNC014899
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9797017
ChEBI
CAS Number

Drug Properties

Molecular Weight	219.10
ALogP	-1.2761
MLogP	1.68
XLogP	-1.75
HDA	5
HBD	4
Rotatable Bonds	11
TPSA	124.5
RO5 Violation	0