ID: ALA1773953

Max Phase: Preclinical

Molecular Formula: C17H23N3O2S

Molecular Weight: 333.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1

Standard InChI:  InChI=1S/C17H23N3O2S/c1-12(2)5-6-15(21)20-9-7-13(8-10-20)17-18-16(19-22-17)14-4-3-11-23-14/h3-4,11-13H,5-10H2,1-2H3

Standard InChI Key:  QWPAQBJBWLSPSH-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: 333.46

Molecular Weight (Monoisotopic): 333.1511

AlogP: 3.94

#Rotatable Bonds: 5

Polar Surface Area: 59.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -2.16

References

1. Flipo M, Desroses M, Lecat-Guillet N, Dirié B, Carette X, Leroux F, Piveteau C, Demirkaya F, Lens Z, Rucktooa P, Villeret V, Christophe T, Jeon HK, Locht C, Brodin P, Déprez B, Baulard AR, Willand N..  (2011)  Ethionamide boosters: synthesis, biological activity, and structure-activity relationships of a series of 1,2,4-oxadiazole EthR inhibitors.,  54  (8): [PMID:21417236] [10.1021/jm200076a]

Source

Source(1):

• Scientific Literature