6-((4-((1-benzylpiperidin-4-yl)amino)-6,7-dimethoxyquinazolin-2-yl)amino)-N-hydroxyhexanamide

ID: ALA5201140

Chembl Id: CHEMBL5201140

PubChem CID: 168291725

Max Phase: Preclinical

Molecular Formula: C28H38N6O4

Molecular Weight: 522.65

Names and Identifiers

Canonical SMILES:  COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC

Standard InChI:  InChI=1S/C28H38N6O4/c1-37-24-17-22-23(18-25(24)38-2)31-28(29-14-8-4-7-11-26(35)33-36)32-27(22)30-21-12-15-34(16-13-21)19-20-9-5-3-6-10-20/h3,5-6,9-10,17-18,21,36H,4,7-8,11-16,19H2,1-2H3,(H,33,35)(H2,29,30,31,32)

Standard InChI Key:  FDSPSLJTTWLHQY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201140

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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

Calculated Properties

Molecular Weight: 522.65

Molecular Weight (Monoisotopic): 522.2955

AlogP: 4.20

#Rotatable Bonds: 13

Polar Surface Area: 120.87

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 8.50

CX LogP: 2.63

CX LogD: 1.60

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -0.91

References

1. Zheng H, Dai Q, Yuan Z, Fan T, Zhang C, Liu Z, Chu B, Sun Q, Chen Y, Jiang Y..  (2022)  Quinazoline-based hydroxamic acid derivatives as dual histone methylation and deacetylation inhibitors for potential anticancer agents.,  53  [PMID:34847495] [10.1016/j.bmc.2021.116524]

Source

Source(1):

• Scientific Literature