ID: ALA5283156

Max Phase: Preclinical

Molecular Formula: C31H40N6O2

Molecular Weight: 528.70

Representations

Canonical SMILES:  CNC(=O)CCCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1

Standard InChI:  InChI=1S/C31H40N6O2/c1-32-29(38)12-6-4-5-11-27(35-30(39)18-17-24-19-33-26-10-8-7-9-25(24)26)31-34-20-28(36-31)23-15-13-22(14-16-23)21-37(2)3/h7-10,13-16,19-20,27,33H,4-6,11-12,17-18,21H2,1-3H3,(H,32,38)(H,34,36)(H,35,39)/t27-/m0/s1

Standard InChI Key:  GBEHHPDWZBUUGW-MHZLTWQESA-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: 528.70

Molecular Weight (Monoisotopic): 528.3213

AlogP: 5.11

#Rotatable Bonds: 14

Polar Surface Area: 105.91

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.46

CX Basic pKa: 8.74

CX LogP: 3.72

CX LogD: 2.36

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -0.75

References

1. Bresciani A, Ontoria JM, Biancofiore I, Cellucci A, Ciammaichella A, Di Marco A, Ferrigno F, Francone A, Malancona S, Monteagudo E, Nizi E, Pace P, Ponzi S, Rossetti I, Veneziano M, Summa V, Harper S..  (2019)  Improved Selective Class I HDAC and Novel Selective HDAC3 Inhibitors: Beyond Hydroxamic Acids and Benzamides.,  10  (4): [PMID:30996783] [10.1021/acsmedchemlett.8b00517]

Source

Source(1):

• Scientific Literature