ID: ALA2164318

Max Phase: Preclinical

Molecular Formula: C22H18N2O3S

Molecular Weight: 390.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1

Standard InChI:  InChI=1S/C22H18N2O3S/c1-26-17-5-4-6-18(13-17)27-14-21(25)23-16-11-9-15(10-12-16)22-24-19-7-2-3-8-20(19)28-22/h2-13H,14H2,1H3,(H,23,25)

Standard InChI Key:  FYJKPCFYYJGKDO-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: 390.46

Molecular Weight (Monoisotopic): 390.1038

AlogP: 4.99

#Rotatable Bonds: 6

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.39

CX Basic pKa: 2.05

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.99

References

1. Flipo M, Willand N, Lecat-Guillet N, Hounsou C, Desroses M, Leroux F, Lens Z, Villeret V, Wohlkönig A, Wintjens R, Christophe T, Kyoung Jeon H, Locht C, Brodin P, Baulard AR, Déprez B..  (2012)  Discovery of novel N-phenylphenoxyacetamide derivatives as EthR inhibitors and ethionamide boosters by combining high-throughput screening and synthesis.,  55  (14): [PMID:22738293] [10.1021/jm300377g]

Source

Source(1):

• Scientific Literature