ID: ALA4291759

Max Phase: Preclinical

Molecular Formula: C14H10Cl2O2

Molecular Weight: 281.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(-c2ccc(O)cc2)cc1)C(Cl)Cl

Standard InChI:  InChI=1S/C14H10Cl2O2/c15-14(16)13(18)11-3-1-9(2-4-11)10-5-7-12(17)8-6-10/h1-8,14,17H

Standard InChI Key:  WFYSSVTXBUWCMB-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: 281.14

Molecular Weight (Monoisotopic): 280.0058

AlogP: 4.05

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa:

CX LogP: 4.16

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: 0.21

References

1. Xu B, Yu Z, Xiang S, Li Y, Zhang SL, He Y..  (2018)  Rational design of mitochondria-targeted pyruvate dehydrogenase kinase 1 inhibitors with improved selectivity and antiproliferative activity.,  155  [PMID:29890389] [10.1016/j.ejmech.2018.06.012]

Source

Source(1):

• Scientific Literature