ID: ALA3230052

Max Phase: Preclinical

Molecular Formula: C16H14N2O6S

Molecular Weight: 362.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1=O

Standard InChI:  InChI=1S/C16H14N2O6S/c1-8-12(15(21)22)18-13(20)11(14(18)25-16(8)23)17-10(19)7-24-9-5-3-2-4-6-9/h2-6,11,14H,7H2,1H3,(H,17,19)(H,21,22)/t11-,14-/m1/s1

Standard InChI Key:  UITULJJEGSEKSR-BXUZGUMPSA-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: 362.36

Molecular Weight (Monoisotopic): 362.0573

AlogP: 0.35

#Rotatable Bonds: 5

Polar Surface Area: 113.01

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.37

CX Basic pKa:

CX LogP: 0.59

CX LogD: -2.92

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.48

References

1. Kim CU, Misco PF, McGregor DN..  (1979)  Synthesis and antibacterial activity of 2-oxocephalosporins.,  22  (6): [PMID:458825] [10.1021/jm00192a025]

Source

Source(1):

• Scientific Literature