ID: ALA5274978

Max Phase: Preclinical

Molecular Formula: C20H16Cl3NO

Molecular Weight: 392.71

Representations

Canonical SMILES:  Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccc(Cl)c2)ccc1=O

Standard InChI:  InChI=1S/C20H16Cl3NO/c1-13-4-2-7-18(22)16(13)11-17-19(25)8-9-24(20(17)23)12-14-5-3-6-15(21)10-14/h2-10H,11-12H2,1H3

Standard InChI Key:  BBNYAJQFXIRAFR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 392.71

Molecular Weight (Monoisotopic): 391.0297

AlogP: 5.76

#Rotatable Bonds: 4

Polar Surface Area: 22.00

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.10

References

1. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S..  (2020)  FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors.,  208  [PMID:32883635] [10.1016/j.ejmech.2020.112757]

Source

Source(1):

• Scientific Literature