ID: ALA5194945

Max Phase: Preclinical

Molecular Formula: C23H28FN3O4

Molecular Weight: 429.49

Representations

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2F)c1

Standard InChI:  InChI=1S/C23H28FN3O4/c1-14-8-15(2)10-18(9-14)22(30)27(13-20(28)25-23(3,4)5)12-17-7-6-16(11-19(17)24)21(29)26-31/h6-11,31H,12-13H2,1-5H3,(H,25,28)(H,26,29)

Standard InChI Key:  LIGKRRKHAZHXEC-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: 429.49

Molecular Weight (Monoisotopic): 429.2064

AlogP: 3.12

#Rotatable Bonds: 6

Polar Surface Area: 98.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.96

CX Basic pKa:

CX LogP: 2.96

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.70

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