NPASS drugs

Drug Information

Drug ID:	NPD982
Drug Name:	Cefacetrile
Molecular Formula:	C13H13N3O6S
Canonical SMILES:	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](C2=O)N=C(CC#N)O)C(=O)O
Standard InCHI:	InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1
Standard InCHIKey:	RRYMAQUWDLIUPV-BXKDBHETSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD982

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	60
0.1-0.2	11261
0.2-0.3	16925
0.3-0.4	2277
0.4-0.5	338
0.5-0.6	26
0.6-0.7	1
0.7-0.8	1
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	0.8265	NPC144780
Intermediate Similarity	0.7982	NPC288109
Remote Similarity	0.6036	NPC117829
Remote Similarity	0.5868	NPC59249

Drug Structure

NPD982 OpenBabel08201723592D 25 26 0 0 1 0 0 0 0 0999 V2000 3.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 0.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 14 3 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 17 2 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 8 15 2 3 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 6 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 16 1 0 0 0 0 12 23 1 6 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 18 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001172
DrugBank	DB01414
ChEMBL	CHEMBL2110602
IUPHAR/BPS
PharmaGKB	PA164776752
KEGG Drug	D07629
PubChem CID	91562
ChEBI	135437
CAS Number	10206-21-0

Drug Properties

Molecular Weight	339.05
ALogP	-0.5536
MLogP	1.79
XLogP	-1.731
HDA	9
HBD	2
Rotatable Bonds	9
TPSA	165.59
RO5 Violation	0