ID: ALA5284669

Max Phase: Preclinical

Molecular Formula: C26H35N

Molecular Weight: 361.57

Representations

Canonical SMILES:  CCCCCCCCCN1CCC(C2c3ccccc3-c3ccccc32)C1

Standard InChI:  InChI=1S/C26H35N/c1-2-3-4-5-6-7-12-18-27-19-17-21(20-27)26-24-15-10-8-13-22(24)23-14-9-11-16-25(23)26/h8-11,13-16,21,26H,2-7,12,17-20H2,1H3

Standard InChI Key:  FPKYCZQZIIVYBV-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: 361.57

Molecular Weight (Monoisotopic): 361.2770

AlogP: 6.87

#Rotatable Bonds: 9

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: 10.57

CX LogP: 7.18

CX LogD: 4.18

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -0.31

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