3-(2-(2,5-dimethoxyphenylamino)quinazolin-4-ylamino)propan-1-ol

ID: ALA3303124

Chembl Id: CHEMBL3303124

Cas Number: 1225141-73-0

PubChem CID: 52110171

Max Phase: Preclinical

Molecular Formula: C19H22N4O3

Molecular Weight: 354.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(Nc2nc(NCCCO)c3ccccc3n2)c1

Standard InChI:  InChI=1S/C19H22N4O3/c1-25-13-8-9-17(26-2)16(12-13)22-19-21-15-7-4-3-6-14(15)18(23-19)20-10-5-11-24/h3-4,6-9,12,24H,5,10-11H2,1-2H3,(H2,20,21,22,23)

Standard InChI Key:  GIWRDZUFGSEQJA-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA3303124

   3-((2-((2,5-Dimethoxyphenyl)amino)quinazolin-4-yl)amino)propan-1-ol hydrochloride

2. Parent:

   

   ALA3303124

   3-((2-((2,5-Dimethoxyphenyl)amino)quinazolin-4-yl)amino)propan-1-ol

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

Calculated Properties

Molecular Weight: 354.41

Molecular Weight (Monoisotopic): 354.1692

AlogP: 3.18

#Rotatable Bonds: 8

Polar Surface Area: 88.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.56

CX Basic pKa: 4.32

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.11

References

1.  (2018)  Inhibitors of RAD52 Recombination Protein and Methods Using Same, 

Source

Source(1):

• Patent Bioactivity Data