ID: ALA3398373

Max Phase: Preclinical

Molecular Formula: C30H28N4O

Molecular Weight: 460.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(N2CCN(C(=O)c3cc4c5ccccc5n(C)c4c(-c4ccccc4)n3)CC2)cc1

Standard InChI:  InChI=1S/C30H28N4O/c1-21-12-14-23(15-13-21)33-16-18-34(19-17-33)30(35)26-20-25-24-10-6-7-11-27(24)32(2)29(25)28(31-26)22-8-4-3-5-9-22/h3-15,20H,16-19H2,1-2H3

Standard InChI Key:  UQJPQILRIMLCGS-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: 460.58

Molecular Weight (Monoisotopic): 460.2263

AlogP: 5.66

#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: 3.85

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.02

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