NPASS drugs

Drug Information

Drug ID:	NPD3572
Drug Name:	Cefepime
Molecular Formula:	C19H24N6O5S2
Canonical SMILES:	CO/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[N+]1(C)CCCC1)O
Standard InCHI:	"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1"
Standard InCHIKey:	HVFLCNVBZFFHBT-ZKDACBOMSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3572

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	98734
0.1-0.2	112833
0.2-0.3	150
0.3-0.4	17
0.4-0.5	2
0.5-0.6	2
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC487962
Remote Similarity	0.6386	NPC478434
Remote Similarity	0.5306	NPC485036
Remote Similarity	0.5196	NPC486882

Drug Structure

NPD3572 OpenBabel08211703112D 35 38 0 0 1 0 0 0 0 0999 V2000 -5.1264 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3453 -1.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 -1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3977 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 -0.7771 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 1.1877 -3.4797 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 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 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 1.6730 -1.4483 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 2.2060 -4.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -5.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -3.8985 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 3.3461 -1.8966 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 -4.4641 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 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 5 0 0 0 0 0 0 0 0 0 0 3.6049 -0.9306 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 1.2401 -4.4783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -5.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -3.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 23 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 1 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 22 2 3 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 27 2 0 0 0 0 17 24 1 0 0 0 0 17 31 1 1 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 23 30 1 0 0 0 0 26 35 1 0 0 0 0 M CHG 2 25 1 29 -1 M END $$$$

External Identifiers

TTD	DAP000455
DrugBank	DB01413
ChEMBL	CHEMBL186
IUPHAR/BPS
PharmaGKB	PA164754876
KEGG Drug	D02376
PubChem CID	5479537
ChEBI	478164
CAS Number	88040-23-7

Drug Properties

Molecular Weight	480.12
ALogP	-3.1391
MLogP	2.12
XLogP	0.446
HDA	8
HBD	3
Rotatable Bonds	11
TPSA	201.1
RO5 Violation	0