ID: ALA5269343

Max Phase: Preclinical

Molecular Formula: C25H24N6O

Molecular Weight: 424.51

Representations

Canonical SMILES:  COc1ccccc1-n1cc(C#N)c2ncnc(N3CCN(Cc4ccccc4)CC3)c21

Standard InChI:  InChI=1S/C25H24N6O/c1-32-22-10-6-5-9-21(22)31-17-20(15-26)23-24(31)25(28-18-27-23)30-13-11-29(12-14-30)16-19-7-3-2-4-8-19/h2-10,17-18H,11-14,16H2,1H3

Standard InChI Key:  ORLUZZMIGGWQRW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 424.51

Molecular Weight (Monoisotopic): 424.2012

AlogP: 3.62

#Rotatable Bonds: 5

Polar Surface Area: 70.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.76

CX LogP: 4.39

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.46

References

1. Stefan K, Schmitt SM, Wiese M..  (2017)  9-Deazapurines as Broad-Spectrum Inhibitors of the ABC Transport Proteins P-Glycoprotein, Multidrug Resistance-Associated Protein 1, and Breast Cancer Resistance Protein.,  60  (21): [PMID:29016119] [10.1021/acs.jmedchem.7b00788]

Source

Source(1):

• Scientific Literature