ID: ALA5276897

Max Phase: Preclinical

Molecular Formula: C18H15Cl2NOS

Molecular Weight: 364.30

Representations

Canonical SMILES:  Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccs2)ccc1=O

Standard InChI:  InChI=1S/C18H15Cl2NOS/c1-12-4-2-6-16(19)14(12)10-15-17(22)7-8-21(18(15)20)11-13-5-3-9-23-13/h2-9H,10-11H2,1H3

Standard InChI Key:  IBQFWCCKOQVYQS-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: 364.30

Molecular Weight (Monoisotopic): 363.0251

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 22.00

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.45

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