ID: ALA5291319

Max Phase: Preclinical

Molecular Formula: C26H26N6O

Molecular Weight: 438.54

Representations

Canonical SMILES:  COc1ccccc1-n1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21

Standard InChI:  InChI=1S/C26H26N6O/c1-33-23-10-6-5-9-22(23)32-18-21(17-27)24-25(32)26(29-19-28-24)31-15-13-30(14-16-31)12-11-20-7-3-2-4-8-20/h2-10,18-19H,11-16H2,1H3

Standard InChI Key:  CKMLTZJGBKJKHM-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: 438.54

Molecular Weight (Monoisotopic): 438.2168

AlogP: 3.67

#Rotatable Bonds: 6

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: 8.12

CX LogP: 4.68

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.35

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