NPASS drugs

Drug Information

Drug ID:	NPD902
Drug Name:
Molecular Formula:	C12H23N2O4S2
Canonical SMILES:	CCOC(=O)[C@@H]([N-]CCN[C@H](C(=O)OCC)C[S-])C[S-]
Standard InCHI:	InChI=1S/C12H23N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13,19-20H,3-8H2,1-2H3/q-1/p-2/t9-,10-/m0/s1
Standard InCHIKey:	KUYNCLUYHKUCGH-UWVGGRQHSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD902

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	298
0.1-0.2	20892
0.2-0.3	8207
0.3-0.4	1058
0.4-0.5	327
0.5-0.6	97
0.6-0.7	10
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	0.7143	NPC191136
Remote Similarity	0.6833	NPC125736
Remote Similarity	0.6724	NPC213876
Remote Similarity	0.6724	NPC185755
Remote Similarity	0.6462	NPC283786
Remote Similarity	0.6379	NPC198301
Remote Similarity	0.629	NPC114990
Remote Similarity	0.6176	NPC321419
Remote Similarity	0.6167	NPC198196
Remote Similarity	0.6066	NPC181588
Remote Similarity	0.6066	NPC204364
Remote Similarity	0.5942	NPC177191
Remote Similarity	0.5902	NPC136476
Remote Similarity	0.5902	NPC228932
Remote Similarity	0.5902	NPC49952
Remote Similarity	0.5873	NPC170739
Remote Similarity	0.5873	NPC152451
Remote Similarity	0.5873	NPC193989
Remote Similarity	0.5781	NPC319175
Remote Similarity	0.5763	NPC254482
Remote Similarity	0.5763	NPC110533
Remote Similarity	0.5763	NPC326808
Remote Similarity	0.5763	NPC317691
Remote Similarity	0.5714	NPC1591
Remote Similarity	0.5672	NPC102815
Remote Similarity	0.5625	NPC17244
Remote Similarity	0.5616	NPC325597
Remote Similarity	0.5616	NPC174304
Remote Similarity	0.5614	NPC216443
Remote Similarity	0.5606	NPC317815
Remote Similarity	0.56	NPC10716

Drug Structure

NPD902 OpenBabel08201723412D 21 20 0 0 1 0 0 0 0 0999 V2000 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 7 1 1 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 8 1 6 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 M CHG 3 14 -1 19 -1 20 -1 M END $$$$

External Identifiers

TTD	DIB010379
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	321.09
ALogP	-0.165
MLogP	1.9
XLogP	0.218
HDA	6
HBD	1
Rotatable Bonds	17
TPSA	64.63
RO5 Violation	1