ID: ALA3230171

Max Phase: Preclinical

Molecular Formula: C15H16N2O7S2

Molecular Weight: 228.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1=O.Cc1ccc(S(=O)(=O)O)cc1

Standard InChI:  InChI=1S/C8H8N2O4S.C7H8O3S/c1-2-4(7(12)13)10-5(11)3(9)6(10)15-8(2)14;1-6-2-4-7(5-3-6)11(8,9)10/h3,6H,9H2,1H3,(H,12,13);2-5H,1H3,(H,8,9,10)/t3-,6-;/m1./s1

Standard InChI Key:  DXNHPANVLZNOFX-VIKFZCHMSA-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: 228.23

Molecular Weight (Monoisotopic): 228.0205

AlogP: -0.89

#Rotatable Bonds: 1

Polar Surface Area: 100.70

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.26

CX Basic pKa: 6.54

CX LogP: -3.01

CX LogD: -3.77

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: 0.31

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