ID: ALA5197066

Max Phase: Preclinical

Molecular Formula: C21H23ClFN3O4

Molecular Weight: 435.88

Representations

Canonical SMILES:  CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1Cl

Standard InChI:  InChI=1S/C21H23ClFN3O4/c1-21(2,3)24-18(27)12-26(20(29)15-6-4-5-7-16(15)22)11-14-9-8-13(10-17(14)23)19(28)25-30/h4-10,30H,11-12H2,1-3H3,(H,24,27)(H,25,28)

Standard InChI Key:  QEULZAPKCPGNFD-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: 435.88

Molecular Weight (Monoisotopic): 435.1361

AlogP: 3.16

#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: 2.54

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.95

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