ID: ALA4522463

Max Phase: Preclinical

Molecular Formula: C26H22N4O

Molecular Weight: 406.49

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C26H22N4O/c1-27-26(31)24(19-21-13-7-3-8-14-21)30-23(18-17-20-11-5-2-6-12-20)25(28-29-30)22-15-9-4-10-16-22/h2-16,24H,19H2,1H3,(H,27,31)/t24-/m0/s1

Standard InChI Key:  GARDVNAKVFZIQN-DEOSSOPVSA-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: 406.49

Molecular Weight (Monoisotopic): 406.1794

AlogP: 3.87

#Rotatable Bonds: 5

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.90

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