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

ID: ALA5191361

Chembl Id: CHEMBL5191361

PubChem CID: 163408824

Max Phase: Preclinical

Molecular Formula: C32H45N7O4

Molecular Weight: 591.76

Names and Identifiers

Canonical SMILES:  COc1cc2nc(N3CCN(CCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC

Standard InChI:  InChI=1S/C32H45N7O4/c1-42-28-21-26-27(22-29(28)43-2)34-32(39-19-17-37(18-20-39)14-8-4-7-11-30(40)36-41)35-31(26)33-25-12-15-38(16-13-25)23-24-9-5-3-6-10-24/h3,5-6,9-10,21-22,25,41H,4,7-8,11-20,23H2,1-2H3,(H,36,40)(H,33,34,35)

Standard InChI Key:  VSEYIEDVOXUHFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191361

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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: 591.76

Molecular Weight (Monoisotopic): 591.3533

AlogP: 3.91

#Rotatable Bonds: 13

Polar Surface Area: 115.32

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 8.62

CX LogP: 3.07

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -1.05

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