(E)-3-(4-((4-(4-((1-benzylpiperidin-4-yl)amino)-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)methyl)phenyl)-N-hydroxyacrylamide

ID: ALA5206158

Chembl Id: CHEMBL5206158

PubChem CID: 168296042

Max Phase: Preclinical

Molecular Formula: C36H43N7O4

Molecular Weight: 637.79

Names and Identifiers

Canonical SMILES:  COc1cc2nc(N3CCN(Cc4ccc(/C=C/C(=O)NO)cc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC

Standard InChI:  InChI=1S/C36H43N7O4/c1-46-32-22-30-31(23-33(32)47-2)38-36(39-35(30)37-29-14-16-41(17-15-29)24-27-6-4-3-5-7-27)43-20-18-42(19-21-43)25-28-10-8-26(9-11-28)12-13-34(44)40-45/h3-13,22-23,29,45H,14-21,24-25H2,1-2H3,(H,40,44)(H,37,38,39)/b13-12+

Standard InChI Key:  DRZGMVJAYULHIP-OUKQBFOZSA-N

Alternative Forms

1. Parent:

   

   ALA5206158

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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: 637.79

Molecular Weight (Monoisotopic): 637.3377

AlogP: 4.56

#Rotatable Bonds: 11

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: 9.56

CX Basic pKa: 8.66

CX LogP: 4.34

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.12

Np Likeness Score: -0.81

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