ID: ALA5279701

Max Phase: Preclinical

Molecular Formula: C22H23N5

Molecular Weight: 357.46

Representations

Canonical SMILES:  c1ccc(CCN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1

Standard InChI:  InChI=1S/C22H23N5/c1-2-6-17(7-3-1)10-11-26-12-14-27(15-13-26)22-21-20(23-16-24-22)18-8-4-5-9-19(18)25-21/h1-9,16,25H,10-15H2

Standard InChI Key:  WSQDGWOFRGACTF-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: 357.46

Molecular Weight (Monoisotopic): 357.1953

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 48.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa: 8.15

CX LogP: 4.12

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.15

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