ID: ALA5199849

Max Phase: Preclinical

Molecular Formula: C25H31FN4O4

Molecular Weight: 470.55

Representations

Canonical SMILES:  CN(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2F)cc1

Standard InChI:  InChI=1S/C25H31FN4O4/c1-29(2)21-12-10-17(11-13-21)25(33)30(16-23(31)27-20-6-4-3-5-7-20)15-19-9-8-18(14-22(19)26)24(32)28-34/h8-14,20,34H,3-7,15-16H2,1-2H3,(H,27,31)(H,28,32)

Standard InChI Key:  HKBUSRPVKQXBON-UHFFFAOYSA-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: 470.55

Molecular Weight (Monoisotopic): 470.2329

AlogP: 3.10

#Rotatable Bonds: 8

Polar Surface Area: 101.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.96

CX Basic pKa: 3.45

CX LogP: 2.79

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.66

References

1. Reßing N, Schliehe-Diecks J, Watson PR, Sönnichsen M, Cragin AD, Schöler A, Yang J, Schäker-Hübner L, Borkhardt A, Christianson DW, Bhatia S, Hansen FK..  (2022)  Development of Fluorinated Peptoid-Based Histone Deacetylase (HDAC) Inhibitors for Therapy-Resistant Acute Leukemia.,  65  (22.0): [PMID:36351184] [10.1021/acs.jmedchem.2c01418]

Source

Source(1):

• Scientific Literature