ID: ALA3289251

Max Phase: Preclinical

Molecular Formula: C26H21ClN2O2

Molecular Weight: 428.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCCC=C12

Standard InChI:  InChI=1S/C26H21ClN2O2/c27-16-12-10-15(11-13-16)22-18-7-3-1-2-6-17(18)21(14-28)23(29)26(22)24(30)19-8-4-5-9-20(19)25(26)31/h4-6,8-13,18,22H,1-3,7,29H2/t18-,22+/m1/s1

Standard InChI Key:  DIQRGEDYIHWAPJ-GCJKJVERSA-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: 428.92

Molecular Weight (Monoisotopic): 428.1292

AlogP: 5.36

#Rotatable Bonds: 1

Polar Surface Area: 83.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.89

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -0.10

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