ID: ALA4531072

Max Phase: Preclinical

Molecular Formula: C24H29F3N4O3

Molecular Weight: 364.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCNNC(=O)c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C22H28N4O.C2HF3O2/c1-3-13-24-26-22(27)18-10-8-17(9-11-18)15-23-14-12-19-16(2)25-21-7-5-4-6-20(19)21;3-2(4,5)1(6)7/h4-11,23-25H,3,12-15H2,1-2H3,(H,26,27);(H,6,7)

Standard InChI Key:  GYBOIXLUOLUHBI-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: 364.49

Molecular Weight (Monoisotopic): 364.2263

AlogP: 3.45

#Rotatable Bonds: 9

Polar Surface Area: 68.95

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.52

CX LogP: 3.50

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -1.04

References

1. Li X, Jiang Y, Peterson YK, Xu T, Himes RA, Luo X, Yin G, Inks ES, Dolloff N, Halene S, Chan SSL, Chou CJ..  (2020)  Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.,  63  (10): [PMID:32321249] [10.1021/acs.jmedchem.0c00442]

Source

Source(1):

• Scientific Literature