ID: ALA3398372

Max Phase: Preclinical

Molecular Formula: C29H26N4O

Molecular Weight: 446.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c2ccccc2c2cc(C(=O)N3CCN(c4ccccc4)CC3)nc(-c3ccccc3)c21

Standard InChI:  InChI=1S/C29H26N4O/c1-31-26-15-9-8-14-23(26)24-20-25(30-27(28(24)31)21-10-4-2-5-11-21)29(34)33-18-16-32(17-19-33)22-12-6-3-7-13-22/h2-15,20H,16-19H2,1H3

Standard InChI Key:  MEHBHSCLQFAFTO-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: 446.55

Molecular Weight (Monoisotopic): 446.2107

AlogP: 5.36

#Rotatable Bonds: 3

Polar Surface Area: 41.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.43

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.93

References

1. Ashok P, Chander S, Balzarini J, Pannecouque C, Murugesan S..  (2015)  Design, synthesis of new β-carboline derivatives and their selective anti-HIV-2 activity.,  25  (6): [PMID:25682562] [10.1016/j.bmcl.2015.01.058]

2. Penta A, Franzblau S, Wan B, Murugesan S..  (2015)  Design, synthesis and evaluation of diarylpiperazine derivatives as potent anti-tubercular agents.,  105  [PMID:26498570] [10.1016/j.ejmech.2015.10.024]

Source

Source(1):

• Scientific Literature