ID: ALA5220934

Max Phase: Preclinical

Molecular Formula: C27H23FN8O3

Molecular Weight: 526.53

Representations

Canonical SMILES:  O=C(NO)c1ccc(Cn2c([C@@H]3CC4(CC4)CN3c3ncnc4[nH]cnc34)nc3cccc(F)c3c2=O)cc1

Standard InChI:  InChI=1S/C27H23FN8O3/c28-17-2-1-3-18-20(17)26(38)35(11-15-4-6-16(7-5-15)25(37)34-39)23(33-18)19-10-27(8-9-27)12-36(19)24-21-22(30-13-29-21)31-14-32-24/h1-7,13-14,19,39H,8-12H2,(H,34,37)(H,29,30,31,32)/t19-/m0/s1

Standard InChI Key:  DYAWZNJZRKNKAO-IBGZPJMESA-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: 526.53

Molecular Weight (Monoisotopic): 526.1877

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 141.92

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.98

CX Basic pKa: 3.61

CX LogP: 2.72

CX LogD: 2.70

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.80

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