ID: ALA4437265

Max Phase: Preclinical

Molecular Formula: C17H16N4O2

Molecular Weight: 308.34

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NO)[C@H](Cc1ccccc1)n1cc(-c2ccccc2)nn1

Standard InChI:  InChI=1S/C17H16N4O2/c22-17(19-23)16(11-13-7-3-1-4-8-13)21-12-15(18-20-21)14-9-5-2-6-10-14/h1-10,12,16,23H,11H2,(H,19,22)/t16-/m0/s1

Standard InChI Key:  PEVDLQHUVYWCDM-INIZCTEOSA-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: 308.34

Molecular Weight (Monoisotopic): 308.1273

AlogP: 2.23

#Rotatable Bonds: 5

Polar Surface Area: 80.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.67

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.56

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