ID: ALA4555545

Max Phase: Preclinical

Molecular Formula: C27H36N4O3

Molecular Weight: 464.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCNNC(=O)c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1

Standard InChI:  InChI=1S/C27H36N4O3/c1-6-16-28-30-25(32)21-13-11-20(12-14-21)18-31(26(33)34-27(3,4)5)17-15-22-19(2)29-24-10-8-7-9-23(22)24/h7-14,28-29H,6,15-18H2,1-5H3,(H,30,32)

Standard InChI Key:  NFDKSFRHUFVEBS-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: 464.61

Molecular Weight (Monoisotopic): 464.2787

AlogP: 5.10

#Rotatable Bonds: 9

Polar Surface Area: 86.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.87

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.21

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