ID: ALA1795569

Max Phase: Preclinical

Molecular Formula: C8H11N2O5PS

Molecular Weight: 278.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/N=C(\C(=O)NCP(=O)(O)O)c1cccs1

Standard InChI:  InChI=1S/C8H11N2O5PS/c1-15-10-7(6-3-2-4-17-6)8(11)9-5-16(12,13)14/h2-4H,5H2,1H3,(H,9,11)(H2,12,13,14)/b10-7-

Standard InChI Key:  HQIBKNLWHUXEHS-YFHOEESVSA-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: 278.23

Molecular Weight (Monoisotopic): 278.0126

AlogP: 0.35

#Rotatable Bonds: 5

Polar Surface Area: 108.22

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.56

CX Basic pKa:

CX LogP: 0.10

CX LogD: -2.29

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.41

Np Likeness Score: -0.83

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