ID: ALA4462577

Max Phase: Preclinical

Molecular Formula: C23H23N7O4

Molecular Weight: 461.48

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cn1

Standard InChI:  InChI=1S/C23H23N7O4/c1-14-18-8-16(15-4-5-20(33-3)24-10-15)9-19(21(18)28-13-27-14)34-7-6-30(2)23-25-11-17(12-26-23)22(31)29-32/h4-5,8-13,32H,6-7H2,1-3H3,(H,29,31)

Standard InChI Key:  GVPYBTYCSMGVJF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 461.48

Molecular Weight (Monoisotopic): 461.1812

AlogP: 2.43

#Rotatable Bonds: 8

Polar Surface Area: 135.48

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa: 3.07

CX LogP: 1.78

CX LogD: 1.76

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.26

References

1. Zhang K, Lai F, Lin S, Ji M, Zhang J, Zhang Y, Jin J, Fu R, Wu D, Tian H, Xue N, Sheng L, Zou X, Li Y, Chen X, Xu H..  (2019)  Design, Synthesis, and Biological Evaluation of 4-Methyl Quinazoline Derivatives as Anticancer Agents Simultaneously Targeting Phosphoinositide 3-Kinases and Histone Deacetylases.,  62  (15): [PMID:31117517] [10.1021/acs.jmedchem.9b00390]

2. Zhang K, Huang L, Lai F, Lin S, Tian H, Wu D, Chen X, Xu H..  (2022)  Bioevaluation of a dual PI3K/HDAC inhibitor for the treatment of diffuse large B-cell lymphoma.,  71  [PMID:35644299] [10.1016/j.bmcl.2022.128825]

Source

Source(1):

• Scientific Literature