(S)-4-(((2-(1-((2-Amino-5-cyano-6-methylpyrimidin-4-yl)amino)propyl)-4-oxo-3-phenyl-3,4-dihydroquinazolin-5-yl)amino)methyl)-N-hydroxybenzamide

ID: ALA4455923

Chembl Id: CHEMBL4455923

PubChem CID: 146585662

Max Phase: Preclinical

Molecular Formula: C31H29N9O3

Molecular Weight: 575.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1

Standard InChI:  InChI=1S/C31H29N9O3/c1-3-23(36-27-22(16-32)18(2)35-31(33)38-27)28-37-25-11-7-10-24(26(25)30(42)40(28)21-8-5-4-6-9-21)34-17-19-12-14-20(15-13-19)29(41)39-43/h4-15,23,34,43H,3,17H2,1-2H3,(H,39,41)(H3,33,35,36,38)/t23-/m0/s1

Standard InChI Key:  OUFOTOLRWBQNQU-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA4455923

   ---

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: 575.63

Molecular Weight (Monoisotopic): 575.2393

AlogP: 4.23

#Rotatable Bonds: 9

Polar Surface Area: 183.87

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.05

CX Basic pKa: 5.52

CX LogP: 4.10

CX LogD: 4.09

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: -1.18

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]

2. Wang Y, Tortorella M..  (2022)  Molecular design of dual inhibitors of PI3K and potential molecular target of cancer for its treatment: A review.,  228  [PMID:34894440] [10.1016/j.ejmech.2021.114039]

3. Bass AKA, El-Zoghbi MS, Nageeb EM, Mohamed MFA, Badr M, Abuo-Rahma GEA..  (2021)  Comprehensive review for anticancer hybridized multitargeting HDAC inhibitors.,  209  [PMID:33077264] [10.1016/j.ejmech.2020.112904]

Source

Source(1):

• Scientific Literature