(S)-4-(2-(2-(1-((9H-Purin-6-yl)amino)propyl)-4-oxo-3-phenyl-3,4-dihydroquinazolin-5-yl)ethyl)-N-hydroxybenzamide

ID: ALA4555432

PubChem CID: 142505990

Max Phase: Preclinical

Molecular Formula: C31H28N8O3

Molecular Weight: 560.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1

Standard InChI:  InChI=1S/C31H28N8O3/c1-2-23(36-28-26-27(33-17-32-26)34-18-35-28)29-37-24-10-6-7-20(14-11-19-12-15-21(16-13-19)30(40)38-42)25(24)31(41)39(29)22-8-4-3-5-9-22/h3-10,12-13,15-18,23,42H,2,11,14H2,1H3,(H,38,40)(H2,32,33,34,35,36)/t23-/m0/s1

Standard InChI Key:  BGEVIHODWMZVSQ-QHCPKHFHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555432

   ---

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: 560.62

Molecular Weight (Monoisotopic): 560.2284

AlogP: 4.52

#Rotatable Bonds: 9

Polar Surface Area: 150.71

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.12

CX Basic pKa: 4.22

CX LogP: 4.60

CX LogD: 4.59

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.74

References

1. Thakur A, Tawa GJ, Henderson MJ, Danchik C, Liu S, Shah P, Wang AQ, Dunn G, Kabir M, Padilha EC, Xu X, Simeonov A, Kharbanda S, Stone R, Grewal G..  (2020)  Design, Synthesis, and Biological Evaluation of Quinazolin-4-one-Based Hydroxamic Acids as Dual PI3K/HDAC Inhibitors.,  63  (8): [PMID:32212730] [10.1021/acs.jmedchem.0c00193]

Source

Source(1):

• Scientific Literature