NPASS drugs

Drug Information

Drug ID:	NPD364
Drug Name:	SPM-3672
Molecular Formula:	C10H18N2O6S
Canonical SMILES:	CCOC(=O)[C@@H](N=C(C(CON(=O)=O)(C)C)O)CS
Standard InCHI:	InChI=1S/C10H18N2O6S/c1-4-17-8(13)7(5-19)11-9(14)10(2,3)6-18-12(15)16/h7,19H,4-6H2,1-3H3,(H,11,14)/t7-/m0/s1
Standard InCHIKey:	KCKXBNDUEKMBFJ-ZETCQYMHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD364

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	82
0.1-0.2	15481
0.2-0.3	12908
0.3-0.4	1978
0.4-0.5	327
0.5-0.6	90
0.6-0.7	24
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	0.6949	NPC248970
Remote Similarity	0.6949	NPC306238
Remote Similarity	0.6508	NPC319175
Remote Similarity	0.6471	NPC473599
Remote Similarity	0.6377	NPC321419
Remote Similarity	0.6267	NPC478256
Remote Similarity	0.625	NPC325597
Remote Similarity	0.625	NPC174304
Remote Similarity	0.6216	NPC319046
Remote Similarity	0.6133	NPC474298
Remote Similarity	0.6133	NPC314273
Remote Similarity	0.6133	NPC474299
Remote Similarity	0.6133	NPC473985
Remote Similarity	0.6133	NPC475808
Remote Similarity	0.6133	NPC193280
Remote Similarity	0.6133	NPC28348
Remote Similarity	0.6111	NPC289691
Remote Similarity	0.6104	NPC315897
Remote Similarity	0.6061	NPC329495
Remote Similarity	0.6056	NPC477644
Remote Similarity	0.6053	NPC476285
Remote Similarity	0.6053	NPC476291
Remote Similarity	0.6026	NPC43219
Remote Similarity	0.6	NPC125736
Remote Similarity	0.597	NPC316889
Remote Similarity	0.597	NPC321118
Remote Similarity	0.5968	NPC191136
Remote Similarity	0.5949	NPC86064
Remote Similarity	0.5897	NPC141325
Remote Similarity	0.589	NPC145658
Remote Similarity	0.5873	NPC213876
Remote Similarity	0.5873	NPC185755
Remote Similarity	0.5873	NPC297220
Remote Similarity	0.5823	NPC138435
Remote Similarity	0.5823	NPC476248
Remote Similarity	0.5781	NPC181588
Remote Similarity	0.5714	NPC126779
Remote Similarity	0.5679	NPC476130
Remote Similarity	0.5679	NPC476324
Remote Similarity	0.5667	NPC327250
Remote Similarity	0.5641	NPC477642
Remote Similarity	0.5634	NPC328447
Remote Similarity	0.5625	NPC136476
Remote Similarity	0.5625	NPC49952
Remote Similarity	0.5606	NPC328378

Drug Structure

External Identifiers

TTD	DIB013913
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	294.09
ALogP	1.4571
MLogP	1.57
XLogP	1.358
HDA	4
HBD	1
Rotatable Bonds	14
TPSA	152.74
RO5 Violation	0