NPASS drugs

Drug Information

Drug ID:	NPD805
Drug Name:	Imipenem Hydrate
Molecular Formula:	C12H17N3O4S.H2O
Canonical SMILES:	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N)O.O
Standard InCHI:	InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7-,9-;/m1./s1
Standard InCHIKey:	GSOSVVULSKVSLQ-JJVRHELESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD805

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	55
0.1-0.2	898
0.2-0.3	17974
0.3-0.4	10414
0.4-0.5	1352
0.5-0.6	187
0.6-0.7	9
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9273	NPC59249
Remote Similarity	0.6694	NPC471259
Remote Similarity	0.6489	NPC288109
Remote Similarity	0.6452	NPC471258
Remote Similarity	0.6343	NPC471261
Remote Similarity	0.6179	NPC144780
Remote Similarity	0.6179	NPC471257
Remote Similarity	0.6111	NPC188785
Remote Similarity	0.6098	NPC117829
Remote Similarity	0.6016	NPC471260
Remote Similarity	0.5985	NPC470788
Remote Similarity	0.594	NPC147238
Remote Similarity	0.5845	NPC471263
Remote Similarity	0.5766	NPC473819
Remote Similarity	0.5743	NPC471256
Remote Similarity	0.5691	NPC304455
Remote Similarity	0.5685	NPC41162
Remote Similarity	0.5683	NPC17581
Remote Similarity	0.5683	NPC476155
Remote Similarity	0.5669	NPC3604
Remote Similarity	0.5659	NPC474985
Remote Similarity	0.5634	NPC471262

Drug Structure

NPD805 OpenBabel08201723412D 27 27 0 0 1 0 0 0 0 0999 V2000 0.5000 -4.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2119 -4.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 -4.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 -4.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2119 -6.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -5.1614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1730 -4.4543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7119 -3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -4.4543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1241 -3.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -3.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 -6.5524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7119 -5.6863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -3.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -6.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -2.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 -1.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 -1.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 -3.9543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5779 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 -7.4184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7119 -5.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -6.8344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4439 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7119 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 1 1 6 0 0 0 6 16 1 0 0 0 0 7 4 1 6 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 6 1 1 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	299.09
ALogP	-1.631
MLogP	1.9
XLogP	-0.193
HDA	7
HBD	4
Rotatable Bonds	10
TPSA	139.02
RO5 Violation	0