ID: ALA4525406

Max Phase: Preclinical

Molecular Formula: C26H24F3N5O2S

Molecular Weight: 527.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1

Standard InChI:  InChI=1S/C26H24F3N5O2S/c1-34-12-10-25(11-13-34,24-31-20(15-37-24)17-6-3-2-4-7-17)16-30-22(35)19-9-5-8-18(14-19)21-32-23(36-33-21)26(27,28)29/h2-9,14-15H,10-13,16H2,1H3,(H,30,35)

Standard InChI Key:  BQFISAUAZNJOEG-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: 527.57

Molecular Weight (Monoisotopic): 527.1603

AlogP: 5.27

#Rotatable Bonds: 6

Polar Surface Area: 84.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.22

CX LogP: 5.51

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.47

References

1. Asfaha Y, Schrenk C, Alves Avelar LA, Hamacher A, Pflieger M, Kassack MU, Kurz T..  (2019)  Recent advances in class IIa histone deacetylases research.,  27  (22): [PMID:31561937] [10.1016/j.bmc.2019.115087]

Source

Source(1):

• Scientific Literature