ID: ALA4063561

Max Phase: Preclinical

Molecular Formula: C16H13Cl2NO3

Molecular Weight: 338.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1OC(c2ccccc2)CN1Cc1cc(O)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C16H13Cl2NO3/c17-12-7-13(18)14(20)6-11(12)8-19-9-15(22-16(19)21)10-4-2-1-3-5-10/h1-7,15,20H,8-9H2

Standard InChI Key:  JRDMZVFOGVPJRO-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: 338.19

Molecular Weight (Monoisotopic): 337.0272

AlogP: 4.39

#Rotatable Bonds: 3

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.35

CX Basic pKa:

CX LogP: 4.28

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.90

Np Likeness Score: -0.14

References

1. Fujimoto J, Okamoto R, Noguchi N, Hara R, Masada S, Kawamoto T, Nagase H, Tamura YO, Imanishi M, Takagahara S, Kubo K, Tohyama K, Iida K, Andou T, Miyahisa I, Matsui J, Hayashi R, Maekawa T, Matsunaga N..  (2017)  Discovery of 3,5-Diphenyl-4-methyl-1,3-oxazolidin-2-ones as Novel, Potent, and Orally Available Δ-5 Desaturase (D5D) Inhibitors.,  60  (21): [PMID:29023121] [10.1021/acs.jmedchem.7b01210]

Source

Source(1):

• Scientific Literature