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

ID: ALA1198365

Chembl Id: CHEMBL1198365

PubChem CID: 2228790

Max Phase: Preclinical

Molecular Formula: C18H20N4O3

Molecular Weight: 340.38

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(1): SJ000201681

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

Standard InChI:  InChI=1S/C18H20N4O3/c1-24-12-7-8-16(25-2)15(11-12)21-18-20-14-6-4-3-5-13(14)17(22-18)19-9-10-23/h3-8,11,23H,9-10H2,1-2H3,(H2,19,20,21,22)

Standard InChI Key:  AJVRLCMAROWXQQ-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1198365

   2-({2-[(2,5-Dimethoxyphenyl)amino]-4-quinazolinyl}amino)ethanol hydrochloride

2. Parent:

   

   ALA1198365

   2-[[2-(2,5-Dimethoxyanilino)quinazolin-4-yl]amino]ethanol

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: 340.38

Molecular Weight (Monoisotopic): 340.1535

AlogP: 2.79

#Rotatable Bonds: 7

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: 4.30

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.18

References

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

Source

Source(1):

• Patent Bioactivity Data