ID: ALA1808018

Max Phase: Preclinical

Molecular Formula: C16H9BrO4

Molecular Weight: 345.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3)cc1

Standard InChI:  InChI=1S/C16H9BrO4/c1-8-2-4-9(5-3-8)14(18)10-7-21-12-6-11(17)15(19)16(20)13(10)12/h2-7H,1H3

Standard InChI Key:  WKICJUBXSOGMSG-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: 345.15

Molecular Weight (Monoisotopic): 343.9684

AlogP: 3.32

#Rotatable Bonds: 2

Polar Surface Area: 64.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: 0.14

References

1. Antczak C, Shum D, Bassit B, Frattini MG, Li Y, de Stanchina E, Scheinberg DA, Djaballah H..  (2011)  Identification of benzofuran-4,5-diones as novel and selective non-hydroxamic acid, non-peptidomimetic based inhibitors of human peptide deformylase.,  21  (15): [PMID:21719286] [10.1016/j.bmcl.2011.05.129]

2. Wu X, Fang Z, Yang B, Zhong L, Yang Q, Zhang C, Huang S, Xiang R, Suzuki T, Li LL, Yang SY..  (2016)  Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis.,  26  (9): [PMID:27020306] [10.1016/j.bmcl.2016.03.048]

Source

Source(1):

• Scientific Literature