ID: ALA4091399

Max Phase: Preclinical

Molecular Formula: C20H21ClN2O4

Molecular Weight: 388.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(N2CCN(C(=O)c3ccc(Cl)cc3)C(C)C2=O)c1

Standard InChI:  InChI=1S/C20H21ClN2O4/c1-13-19(24)23(17-12-16(26-2)8-9-18(17)27-3)11-10-22(13)20(25)14-4-6-15(21)7-5-14/h4-9,12-13H,10-11H2,1-3H3

Standard InChI Key:  VBILMTNSWHFDNE-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: 388.85

Molecular Weight (Monoisotopic): 388.1190

AlogP: 3.23

#Rotatable Bonds: 4

Polar Surface Area: 59.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: -1.12

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