ID: ALA3114799

Max Phase: Preclinical

Molecular Formula: C16H19N3O4S

Molecular Weight: 349.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(N)=O

Standard InChI:  InChI=1S/C16H19N3O4S/c1-16(2)12(13(17)21)19-14(22)11(15(19)24-16)18-10(20)8-23-9-6-4-3-5-7-9/h3-7,11-12,15H,8H2,1-2H3,(H2,17,21)(H,18,20)/t11-,12+,15-/m1/s1

Standard InChI Key:  FIOHYXMOWSFTBY-TYNCELHUSA-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: 349.41

Molecular Weight (Monoisotopic): 349.1096

AlogP: 0.10

#Rotatable Bonds: 5

Polar Surface Area: 101.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.78

CX Basic pKa:

CX LogP: -0.04

CX LogD: -0.04

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.20

References

1. Dave K, Palzkill T, Pratt RF..  (2014)  Neutral β-Lactams Inactivate High Molecular Mass Penicillin-Binding Proteins of Class B1, Including PBP2a of MRSA.,  5  (2): [PMID:24900789] [10.1021/ml400408c]

Source

Source(1):

• Scientific Literature