ID: ALA2171488

Max Phase: Preclinical

Molecular Formula: C27H29N3O

Molecular Weight: 411.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCCC3)cc2n1

Standard InChI:  InChI=1S/C27H29N3O/c1-4-31-26-12-11-21-22(18(2)3)16-20(17-25(21)28-26)23-15-19-9-5-6-10-24(19)29-27(23)30-13-7-8-14-30/h5-6,9-12,15-18H,4,7-8,13-14H2,1-3H3

Standard InChI Key:  SWGZWBMKPMUYCA-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: 411.55

Molecular Weight (Monoisotopic): 411.2311

AlogP: 6.57

#Rotatable Bonds: 5

Polar Surface Area: 38.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.40

CX LogP: 7.08

CX LogD: 7.08

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -0.80

References

1. Saugues E, Debaud AL, Anizon F, Bonnefoy N, Moreau P..  (2012)  Synthesis and biological activities of polyquinoline derivatives: new Bcl-2 family protein modulators.,  57  [PMID:23047228] [10.1016/j.ejmech.2012.09.012]

Source

Source(1):

• Scientific Literature