ID: ALA4444356

Max Phase: Preclinical

Molecular Formula: C21H24BrN5

Molecular Weight: 426.36

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1

Standard InChI:  InChI=1S/C21H24BrN5/c22-18-5-1-16(2-6-18)13-20-15-27(25-24-20)21-9-11-26(12-10-21)14-17-3-7-19(23)8-4-17/h1-8,15,21H,9-14,23H2

Standard InChI Key:  XFFULVCSYALHCN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 426.36

Molecular Weight (Monoisotopic): 425.1215

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 59.97

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.70

CX LogP: 3.68

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.37

References

1. Ramana Murthy AV, Narendar V, Kumar NS, Aparna P, Durga Bhavani AK, Gautier F, Barillé-Nion S, Juin P, Mosset P, Grée R, Levoin N..  (2019)  Targeting PUMA/Bcl-xL interaction by new specific compounds to unleash apoptotic process in cancer cells.,  162  [PMID:30453244] [10.1016/j.ejmech.2018.10.069]

2. Levoin N, Murthy AVR, Narendar V, Kumar NS, Aparna P, Bhavani AKD, Reddy CR, Mosset P, Grée R..  (2022)  Discovery of potent dual ligands for dopamine D4 and σ1 receptors.,  69  [PMID:35753263] [10.1016/j.bmc.2022.116851]

Source

Source(1):

• Scientific Literature