ID: ALA5221043

Max Phase: Preclinical

Molecular Formula: C22H25FN8O3

Molecular Weight: 468.49

Representations

Canonical SMILES:  CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1CCCCCC(=O)NO

Standard InChI:  InChI=1S/C22H25FN8O3/c1-2-14(28-20-18-19(25-11-24-18)26-12-27-20)21-29-15-8-6-7-13(23)17(15)22(33)31(21)10-5-3-4-9-16(32)30-34/h6-8,11-12,14,34H,2-5,9-10H2,1H3,(H,30,32)(H2,24,25,26,27,28)/t14-/m0/s1

Standard InChI Key:  WMOGXHBOPOTASI-AWEZNQCLSA-N

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

Properties

Molecular Weight: 468.49

Molecular Weight (Monoisotopic): 468.2034

AlogP: 2.83

#Rotatable Bonds: 10

Polar Surface Area: 150.71

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa: 4.22

CX LogP: 1.79

CX LogD: 1.77

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.16

Np Likeness Score: -1.02

References

1. Li Z, Zhao C, He G, Wang Y, Wang Y, Ma X..  (2022)  Identification of PI3K/HDAC Dual-targeted inhibitors with subtype selectivity as potential therapeutic agents against solid Tumors: Building HDAC6 potency in a Quinazolinone-based PI3Kδ-selective template.,  73  [PMID:36182802] [10.1016/j.bmc.2022.117028]

Source

Source(1):

• Scientific Literature