ID: ALA4087458

Max Phase: Preclinical

Molecular Formula: C16H27O3PS

Molecular Weight: 330.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(OCC)C(CS)CCCCc1ccccc1

Standard InChI:  InChI=1S/C16H27O3PS/c1-3-18-20(17,19-4-2)16(14-21)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11,16,21H,3-4,8-9,12-14H2,1-2H3

Standard InChI Key:  NVQDWBVADAHIML-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: 330.43

Molecular Weight (Monoisotopic): 330.1419

AlogP: 4.96

#Rotatable Bonds: 11

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.05

CX Basic pKa:

CX LogP: 4.25

CX LogD: 4.24

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.35

Np Likeness Score: 0.06

References

1. Skagseth S, Akhter S, Paulsen MH, Muhammad Z, Lauksund S, Samuelsen Ø, Leiros HS, Bayer A..  (2017)  Metallo-β-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding.,  135  [PMID:28445786] [10.1016/j.ejmech.2017.04.035]

Source

Source(1):

• Scientific Literature