ID: ALA573737

Max Phase: Preclinical

Molecular Formula: C32H25N3O3S

Molecular Weight: 531.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c2ccccc2c2cc(/C=C3\S/C(=N\c4ccccc4)N(C(C(=O)O)c4ccccc4)C3=O)ccc21

Standard InChI:  InChI=1S/C32H25N3O3S/c1-2-34-26-16-10-9-15-24(26)25-19-21(17-18-27(25)34)20-28-30(36)35(29(31(37)38)22-11-5-3-6-12-22)32(39-28)33-23-13-7-4-8-14-23/h3-20,29H,2H2,1H3,(H,37,38)/b28-20-,33-32-

Standard InChI Key:  BVIFOXSRJLFDKS-ACXKGZGBSA-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: 531.64

Molecular Weight (Monoisotopic): 531.1617

AlogP: 7.24

#Rotatable Bonds: 6

Polar Surface Area: 74.90

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.76

CX Basic pKa: 2.81

CX LogP: 6.92

CX LogD: 3.94

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.06

References

1. Miguet L, Zervosen A, Gerards T, Pasha FA, Luxen A, Distèche-Nguyen M, Thomas A..  (2009)  Discovery of new inhibitors of resistant Streptococcus pneumoniae penicillin binding protein (PBP) 2x by structure-based virtual screening.,  52  (19): [PMID:19746934] [10.1021/jm900625q]

Source

Source(1):

• Scientific Literature