ID: ALA4553371

Max Phase: Preclinical

Molecular Formula: C25H19N3O2

Molecular Weight: 393.45

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1

Standard InChI:  InChI=1S/C25H19N3O2/c29-25(30)23(18-20-12-6-2-7-13-20)28-22(17-16-19-10-4-1-5-11-19)24(26-27-28)21-14-8-3-9-15-21/h1-15,23H,18H2,(H,29,30)/t23-/m0/s1

Standard InChI Key:  YFTJHUKPCYPCCQ-QHCPKHFHSA-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: 393.45

Molecular Weight (Monoisotopic): 393.1477

AlogP: 4.21

#Rotatable Bonds: 5

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.80

CX Basic pKa:

CX LogP: 5.80

CX LogD: 2.53

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.80

References

1. Ingham OJ, Paranal RM, Smith WB, Escobar RA, Yueh H, Snyder T, Porco JA, Bradner JE, Beeler AB..  (2016)  Development of a Potent and Selective HDAC8 Inhibitor.,  7  (10): [PMID:27774131] [10.1021/acsmedchemlett.6b00239]

Source

Source(1):

• Scientific Literature