NPASS drugs

Drug Information

Drug ID:	NPD1749
Drug Name:
Molecular Formula:	C15H21N3O7S
Canonical SMILES:	OC(=N[C@@H]([C@H]1SCC(=C)C(=N1)C(=O)O)C(=O)O)CCCC[C@H](C(=O)O)N
Standard InCHI:	InChI=1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1
Standard InCHIKey:	JGKXEMYIHDYWCZ-JFUSQASVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1749

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	44
0.1-0.2	1877
0.2-0.3	19242
0.3-0.4	8589
0.4-0.5	1026
0.5-0.6	95
0.6-0.7	17
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	0.6762	NPC132931
Remote Similarity	0.6729	NPC72401
Remote Similarity	0.6729	NPC325339
Remote Similarity	0.6593	NPC315897
Remote Similarity	0.6321	NPC117829
Remote Similarity	0.619	NPC319473
Remote Similarity	0.6186	NPC288109
Remote Similarity	0.618	NPC174304
Remote Similarity	0.618	NPC325597
Remote Similarity	0.6163	NPC254541
Remote Similarity	0.6163	NPC320598
Remote Similarity	0.6095	NPC319021
Remote Similarity	0.6092	NPC321419
Remote Similarity	0.6067	NPC289691
Remote Similarity	0.6047	NPC176164
Remote Similarity	0.6047	NPC189301
Remote Similarity	0.604	NPC199072
Remote Similarity	0.5978	NPC319046
Remote Similarity	0.5966	NPC50694
Remote Similarity	0.5914	NPC126779
Remote Similarity	0.587	NPC60424
Remote Similarity	0.587	NPC314221
Remote Similarity	0.5868	NPC201968
Remote Similarity	0.5818	NPC144780
Remote Similarity	0.58	NPC157173
Remote Similarity	0.5726	NPC15413
Remote Similarity	0.5682	NPC476158
Remote Similarity	0.5667	NPC329011
Remote Similarity	0.5652	NPC469895
Remote Similarity	0.5618	NPC321536
Remote Similarity	0.5618	NPC321468
Remote Similarity	0.5618	NPC316826
Remote Similarity	0.5618	NPC327748
Remote Similarity	0.5618	NPC317143
Remote Similarity	0.5607	NPC193386

Drug Structure

NPD1749 OpenBabel08211701082D 32 32 0 0 1 0 0 0 0 0999 V2000 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 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 -6.0622 1.5000 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 0.0000 -1.0000 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 -6.9282 2.0000 0.0000 C 0 0 2 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 -1.7321 -1.0000 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 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 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 -6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 8 4 1 1 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 3 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 15 1 6 0 0 0 11 17 1 0 0 0 0 12 11 1 1 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 25 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013503; DAP001354
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25058126
ChEBI
CAS Number

Drug Properties

Molecular Weight	387.11
ALogP	-2.1087
MLogP	1.9
XLogP	-3.195
HDA	10
HBD	5
Rotatable Bonds	15
TPSA	208.17
RO5 Violation	0