ID: ALA2398523

Max Phase: Preclinical

Molecular Formula: C28H25N3O4

Molecular Weight: 467.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1ccc2ccccc2c1)c1cc(NCc2ccco2)c(O)c(NCc2ccco2)c1

Standard InChI:  InChI=1S/C28H25N3O4/c32-27-25(29-17-23-7-3-11-34-23)14-22(15-26(27)30-18-24-8-4-12-35-24)28(33)31-16-19-9-10-20-5-1-2-6-21(20)13-19/h1-15,29-30,32H,16-18H2,(H,31,33)

Standard InChI Key:  SMBMIUPVJHJUQX-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: 467.53

Molecular Weight (Monoisotopic): 467.1845

AlogP: 5.89

#Rotatable Bonds: 9

Polar Surface Area: 99.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.94

CX Basic pKa: 3.37

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.20

Np Likeness Score: -0.91

References

1. Di Micco S, Chini MG, Terracciano S, Bruno I, Riccio R, Bifulco G..  (2013)  Structural basis for the design and synthesis of selective HDAC inhibitors.,  21  (13): [PMID:23693069] [10.1016/j.bmc.2013.04.036]

Source

Source(1):

• Scientific Literature