ID: ALA4281014

Max Phase: Preclinical

Molecular Formula: C23H27N5O2S

Molecular Weight: 437.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H27N5O2S/c24-17-9-7-8-16(14-17)20-15-31-23(27-20)28-22(30)13-4-2-1-3-12-21(29)26-19-11-6-5-10-18(19)25/h5-11,14-15H,1-4,12-13,24-25H2,(H,26,29)(H,27,28,30)

Standard InChI Key:  CMFSOZAEQZHYJF-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: 437.57

Molecular Weight (Monoisotopic): 437.1885

AlogP: 4.89

#Rotatable Bonds: 10

Polar Surface Area: 123.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.96

CX Basic pKa: 3.80

CX LogP: 3.97

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: -1.35

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. Sangwan R, Rajan R, Mandal PK..  (2018)  HDAC as onco target: Reviewing the synthetic approaches with SAR study of their inhibitors.,  158  [PMID:30245394] [10.1016/j.ejmech.2018.08.073]

Source

Source(1):

• Scientific Literature