ID: ALA5272003

Max Phase: Preclinical

Molecular Formula: C24H23N

Molecular Weight: 325.45

Representations

Canonical SMILES:  c1ccc(CN2CCC(C3c4ccccc4-c4ccccc43)C2)cc1

Standard InChI:  InChI=1S/C24H23N/c1-2-8-18(9-3-1)16-25-15-14-19(17-25)24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24H,14-17H2

Standard InChI Key:  JMVLWCNRJUEHRO-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: 325.45

Molecular Weight (Monoisotopic): 325.1830

AlogP: 5.32

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.07

CX LogP: 5.36

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -0.56

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