ID: ALA4285537

Max Phase: Preclinical

Molecular Formula: C25H29N5O3S

Molecular Weight: 479.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1

Standard InChI:  InChI=1S/C25H29N5O3S/c1-17(31)27-19-10-8-9-18(15-19)22-16-34-25(29-22)30-24(33)14-5-3-2-4-13-23(32)28-21-12-7-6-11-20(21)26/h6-12,15-16H,2-5,13-14,26H2,1H3,(H,27,31)(H,28,32)(H,29,30,33)

Standard InChI Key:  KNDBVKRRTUJIHZ-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: 479.61

Molecular Weight (Monoisotopic): 479.1991

AlogP: 5.27

#Rotatable Bonds: 11

Polar Surface Area: 126.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.96

CX Basic pKa: 3.45

CX LogP: 4.03

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -1.50

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