ID: ALA5280028

Max Phase: Preclinical

Molecular Formula: C19H17N5O2

Molecular Weight: 347.38

Representations

Canonical SMILES:  O=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccccc23)CC1

Standard InChI:  InChI=1S/C19H17N5O2/c25-19(15-6-3-11-26-15)24-9-7-23(8-10-24)18-17-16(20-12-21-18)13-4-1-2-5-14(13)22-17/h1-6,11-12,22H,7-10H2

Standard InChI Key:  LVBLJETUJLRUDS-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: 347.38

Molecular Weight (Monoisotopic): 347.1382

AlogP: 2.67

#Rotatable Bonds: 2

Polar Surface Area: 78.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa: 2.96

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.53

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