ID: ALA5266841

Max Phase: Preclinical

Molecular Formula: C24H20ClNO

Molecular Weight: 373.88

Representations

Canonical SMILES:  O=C1C(C2c3ccccc3-c3ccccc32)CCN1Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C24H20ClNO/c25-17-11-9-16(10-12-17)15-26-14-13-22(24(26)27)23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-12,22-23H,13-15H2

Standard InChI Key:  LLXNQISBHKJPCA-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: 373.88

Molecular Weight (Monoisotopic): 373.1233

AlogP: 5.50

#Rotatable Bonds: 3

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.52

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