ID: ALA4282111

Max Phase: Preclinical

Molecular Formula: C14H21N3O3

Molecular Weight: 279.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccccc1NC(=O)CCCCCCC(=O)NO

Standard InChI:  InChI=1S/C14H21N3O3/c15-11-7-5-6-8-12(11)16-13(18)9-3-1-2-4-10-14(19)17-20/h5-8,20H,1-4,9-10,15H2,(H,16,18)(H,17,19)

Standard InChI Key:  AENKNAKODODQJV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 279.34

Molecular Weight (Monoisotopic): 279.1583

AlogP: 2.05

#Rotatable Bonds: 8

Polar Surface Area: 104.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.91

CX Basic pKa: 3.45

CX LogP: 1.18

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.25

Np Likeness Score: -0.47

References

1. Adhikari N, Amin SA, Trivedi P, Jha T, Ghosh B..  (2018)  HDAC3 is a potential validated target for cancer: An overview on the benzamide-based selective HDAC3 inhibitors through comparative SAR/QSAR/QAAR approaches.,  157  [PMID:30179749] [10.1016/j.ejmech.2018.08.081]

2. Sarkar R, Banerjee S, Amin SA, Adhikari N, Jha T..  (2020)  Histone deacetylase 3 (HDAC3) inhibitors as anticancer agents: A review.,  192  [PMID:32163814] [10.1016/j.ejmech.2020.112171]

Source

Source(1):

• Scientific Literature