ID: ALA4800426

Max Phase: Preclinical

Molecular Formula: C25H21F3N6O3

Molecular Weight: 510.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1

Standard InChI:  InChI=1S/C25H21F3N6O3/c26-25(27,28)21-9-5-4-8-20(21)24(36)33(14-18-10-12-19(13-11-18)23(35)30-37)16-22-29-31-32-34(22)15-17-6-2-1-3-7-17/h1-13,37H,14-16H2,(H,30,35)

Standard InChI Key:  MEWDNULKAXEKII-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: 510.48

Molecular Weight (Monoisotopic): 510.1627

AlogP: 3.70

#Rotatable Bonds: 8

Polar Surface Area: 113.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.05

CX Basic pKa:

CX LogP: 3.62

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.91

References

1. Reßing N,Sönnichsen M,Osko JD,Schöler A,Schliehe-Diecks J,Skerhut A,Borkhardt A,Hauer J,Kassack MU,Christianson DW,Bhatia S,Hansen FK.  (2020)  Multicomponent Synthesis, Binding Mode, and Structure-Activity Relationship of Selective Histone Deacetylase 6 (HDAC6) Inhibitors with Bifurcated Capping Groups.,  63  (18): [PMID:32803970] [10.1021/acs.jmedchem.9b01888]

Source

Source(1):

• Scientific Literature