ID: ALA5170634

Max Phase: Preclinical

Molecular Formula: C24H30FN3O4

Molecular Weight: 443.52

Representations

Canonical SMILES:  CC(C)c1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1F

Standard InChI:  InChI=1S/C24H30FN3O4/c1-15(2)18-8-6-7-9-19(18)23(31)28(14-21(29)26-24(3,4)5)13-17-11-10-16(12-20(17)25)22(30)27-32/h6-12,15,32H,13-14H2,1-5H3,(H,26,29)(H,27,30)

Standard InChI Key:  ICGXHGQIMMAKJH-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: 443.52

Molecular Weight (Monoisotopic): 443.2220

AlogP: 3.63

#Rotatable Bonds: 7

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: 3.18

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.56

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