ID: ALA1795568

Max Phase: Preclinical

Molecular Formula: C14H11FN3O5PS

Molecular Weight: 383.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(OP(=O)(O)CNC(=O)C(=NO)c2cccs2)cc1F

Standard InChI:  InChI=1S/C14H11FN3O5PS/c15-11-6-10(4-3-9(11)7-16)23-24(21,22)8-17-14(19)13(18-20)12-2-1-5-25-12/h1-6,20H,8H2,(H,17,19)(H,21,22)

Standard InChI Key:  JGBPKWNNDXMODR-UHFFFAOYSA-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: 383.30

Molecular Weight (Monoisotopic): 383.0141

AlogP: 2.28

#Rotatable Bonds: 6

Polar Surface Area: 132.01

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.56

CX Basic pKa:

CX LogP: 1.75

CX LogD: -0.58

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.30

Np Likeness Score: -1.39

References

1. Tan Q, Ogawa AM, Raghoobar SL, Wisniewski D, Colwell L, Park YW, Young K, Hermes JD, Dininno FP, Hammond ML..  (2011)  Thiophenyl oxime-derived phosphonates as nano-molar class C beta-lactamase inhibitors reducing MIC of imipenem against Pseudomonas aeruginosa and Acinetobacter baumannii.,  21  (14): [PMID:21664132] [10.1016/j.bmcl.2011.04.122]

Source

Source(1):

• Scientific Literature