ID: ALA1795567

Max Phase: Preclinical

Molecular Formula: C15H13FN3O5PS

Molecular Weight: 397.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1

Standard InChI:  InChI=1S/C15H13FN3O5PS/c1-23-19-14(13-3-2-6-26-13)15(20)18-9-25(21,22)24-11-5-4-10(8-17)12(16)7-11/h2-7H,9H2,1H3,(H,18,20)(H,21,22)/b19-14+

Standard InChI Key:  PMZACNGXOXJZRR-XMHGGMMESA-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: 397.32

Molecular Weight (Monoisotopic): 397.0298

AlogP: 2.45

#Rotatable Bonds: 7

Polar Surface Area: 121.01

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.56

CX Basic pKa:

CX LogP: 2.30

CX LogD: -0.01

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -1.29

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