rac-(1-(4-((4-Methoxybenzyl)amino)quinazolin-2-yl)piperidin-2-yl)-methanol

ID: ALA4456642

Chembl Id: CHEMBL4456642

PubChem CID: 137477559

Max Phase: Preclinical

Molecular Formula: C22H26N4O2

Molecular Weight: 378.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2nc(N3CCCCC3CO)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C22H26N4O2/c1-28-18-11-9-16(10-12-18)14-23-21-19-7-2-3-8-20(19)24-22(25-21)26-13-5-4-6-17(26)15-27/h2-3,7-12,17,27H,4-6,13-15H2,1H3,(H,23,24,25)

Standard InChI Key:  LIVKGIJCKAQZRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456642

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 378.48

Molecular Weight (Monoisotopic): 378.2056

AlogP: 3.60

#Rotatable Bonds: 6

Polar Surface Area: 70.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.42

CX LogP: 4.07

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -0.86

References

1. Duan H, Lee JW, Moon SW, Arora D, Li Y, Lim HY, Wang W..  (2016)  Discovery, Synthesis, and Evaluation of 2,4-Diaminoquinazolines as a Novel Class of Pancreatic β-Cell-Protective Agents against Endoplasmic Reticulum (ER) Stress.,  59  (17): [PMID:27505441] [10.1021/acs.jmedchem.6b00041]

Source

Source(1):

• Scientific Literature