ID: ALA5274724

Max Phase: Preclinical

Molecular Formula: C26H31NO2

Molecular Weight: 389.54

Representations

Canonical SMILES:  CCCCCCCCC(=O)N1CCC(C2c3ccccc3-c3ccccc32)C1=O

Standard InChI:  InChI=1S/C26H31NO2/c1-2-3-4-5-6-7-16-24(28)27-18-17-23(26(27)29)25-21-14-10-8-12-19(21)20-13-9-11-15-22(20)25/h8-15,23,25H,2-7,16-18H2,1H3

Standard InChI Key:  LXSFGPHURDYGPW-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: 389.54

Molecular Weight (Monoisotopic): 389.2355

AlogP: 5.92

#Rotatable Bonds: 8

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.06

References

1. Matviiuk T, Madacki J, Mori G, Orena BS, Menendez C, Kysil A, André-Barrès C, Rodriguez F, Korduláková J, Mallet-Ladeira S, Voitenko Z, Pasca MR, Lherbet C, Baltas M..  (2016)  Pyrrolidinone and pyrrolidine derivatives: Evaluation as inhibitors of InhA and Mycobacterium tuberculosis.,  123  [PMID:27490025] [10.1016/j.ejmech.2016.07.028]

Source

Source(1):

• Scientific Literature