ID: ALA3398377

Max Phase: Preclinical

Molecular Formula: C30H28N4O2

Molecular Weight: 476.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(C(=O)c2cc3c4ccccc4n(C)c3c(-c3ccccc3)n2)CC1

Standard InChI:  InChI=1S/C30H28N4O2/c1-32-25-13-7-6-12-22(25)23-20-24(31-28(29(23)32)21-10-4-3-5-11-21)30(35)34-18-16-33(17-19-34)26-14-8-9-15-27(26)36-2/h3-15,20H,16-19H2,1-2H3

Standard InChI Key:  WXUVSBRVDSSMLC-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: 476.58

Molecular Weight (Monoisotopic): 476.2212

AlogP: 5.36

#Rotatable Bonds: 4

Polar Surface Area: 50.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.29

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -0.90

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