ID: ALA3670668

Max Phase: Preclinical

Molecular Formula: C28H27N3O3S

Molecular Weight: 485.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCc2ccc(C(=O)NCCS)cc2)cc1

Standard InChI:  InChI=1S/C28H27N3O3S/c1-34-23-13-11-20(12-14-23)24-17-25(21-5-3-2-4-6-21)31-26(24)28(33)30-18-19-7-9-22(10-8-19)27(32)29-15-16-35/h2-14,17,31,35H,15-16,18H2,1H3,(H,29,32)(H,30,33)

Standard InChI Key:  BUXPYIKGVMPYJG-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: 485.61

Molecular Weight (Monoisotopic): 485.1773

AlogP: 4.95

#Rotatable Bonds: 9

Polar Surface Area: 83.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.07

CX Basic pKa:

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.79

References

1.  (2014)  Histone deacetylase inhibitors based simultaneously on trisubstituted 1H-pyrroles and aromatic and heteroaromatic spacers, 

Source

Source(1):

• BindingDB Database