ID: ALA1760429

Max Phase: Preclinical

Molecular Formula: C25H20N2O2

Molecular Weight: 380.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(-c2c3cccc(C)c3nc3c2[nH]c2c(C)cccc23)cc1

Standard InChI:  InChI=1S/C25H20N2O2/c1-14-6-4-8-18-20(16-10-12-17(13-11-16)25(28)29-3)24-23(26-21(14)18)19-9-5-7-15(2)22(19)27-24/h4-13,27H,1-3H3

Standard InChI Key:  HEDYQMAIMKHNTM-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: 380.45

Molecular Weight (Monoisotopic): 380.1525

AlogP: 5.94

#Rotatable Bonds: 2

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.91

CX Basic pKa: 4.53

CX LogP: 6.31

CX LogD: 6.31

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -0.30

References

1. Riechert-Krause F, Eick A, Grünert R, Bednarski PJ, Weisz K..  (2011)  In vitro anticancer activity and evaluation of DNA duplex binding affinity of phenyl-substituted indoloquinolines.,  21  (8): [PMID:21414783] [10.1016/j.bmcl.2011.02.088]

Source

Source(1):

• Scientific Literature