ID: ALA4518367

Max Phase: Preclinical

Molecular Formula: C26H21N3O2

Molecular Weight: 407.47

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C26H21N3O2/c1-31-26(30)24(19-21-13-7-3-8-14-21)29-23(18-17-20-11-5-2-6-12-20)25(27-28-29)22-15-9-4-10-16-22/h2-16,24H,19H2,1H3/t24-/m0/s1

Standard InChI Key:  RHWULTNESVSLBT-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: 407.47

Molecular Weight (Monoisotopic): 407.1634

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 57.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -0.82

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