ID: ALA3289260

Max Phase: Preclinical

Molecular Formula: C24H20BrN3O

Molecular Weight: 446.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC1=C(N)[C@]2(C(=O)Nc3ccccc32)[C@@H](c2ccc(Br)cc2)[C@@H]2CCCC=C12

Standard InChI:  InChI=1S/C24H20BrN3O/c25-15-11-9-14(10-12-15)21-17-6-2-1-5-16(17)18(13-26)22(27)24(21)19-7-3-4-8-20(19)28-23(24)29/h3-5,7-12,17,21H,1-2,6,27H2,(H,28,29)/t17-,21+,24-/m1/s1

Standard InChI Key:  YWLJZQSCQPRJAW-QATBIIFWSA-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: 446.35

Molecular Weight (Monoisotopic): 445.0790

AlogP: 4.90

#Rotatable Bonds: 1

Polar Surface Area: 78.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.94

CX Basic pKa: 1.56

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: 0.00

References

1. Sudhapriya N, Perumal PT, Balachandran C, Ignacimuthu S, Sangeetha M, Doble M..  (2014)  Synthesis of new class of spirocarbocycle derivatives by multicomponent domino reaction and their evaluation for antimicrobial, anticancer activity and molecular docking studies.,  83  [PMID:24956555] [10.1016/j.ejmech.2014.05.065]

Source

Source(1):

• Scientific Literature