ID: ALA3274216

Max Phase: Preclinical

Molecular Formula: C18H19N7O4S2

Molecular Weight: 461.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1

Standard InChI:  InChI=1S/C18H19N7O4S2/c1-24-18(21-22-23-24)31-8-10-7-30-16-12(15(27)25(16)13(10)17(28)29)20-14(26)11(19)9-5-3-2-4-6-9/h2-6,11-12,16H,7-8,19H2,1H3,(H,20,26)(H,28,29)/t11?,12-,16-/m1/s1

Standard InChI Key:  ULPSIXJUWVTPGF-ZLXOECBPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 461.53

Molecular Weight (Monoisotopic): 461.0940

AlogP: -0.26

#Rotatable Bonds: 7

Polar Surface Area: 156.33

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.92

CX Basic pKa: 7.23

CX LogP: -2.34

CX LogD: -2.70

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -0.94

References

1. DeMarinis RM, Boehm JC, Uri JV, Guarini JR, Phillips L, Dunn GL..  (1977)  Synthesis and biological activity of some broad-spectrum N-acylphenyglycine cephalosporins.,  20  (9): [PMID:411932] [10.1021/jm00219a010]

Source

Source(1):

• Scientific Literature