4-(2,6-Dichlorophenyl)methyl-1(2H)-phthalazinone

ID: ALA3622589

Chembl Id: CHEMBL3622589

PubChem CID: 122191906

Max Phase: Preclinical

Molecular Formula: C15H10Cl2N2O

Molecular Weight: 305.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]nc(Cc2c(Cl)cccc2Cl)c2ccccc12

Standard InChI:  InChI=1S/C15H10Cl2N2O/c16-12-6-3-7-13(17)11(12)8-14-9-4-1-2-5-10(9)15(20)19-18-14/h1-7H,8H2,(H,19,20)

Standard InChI Key:  DLWWYYGFYVWRIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3622589

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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

Calculated Properties

Molecular Weight: 305.16

Molecular Weight (Monoisotopic): 304.0170

AlogP: 3.82

#Rotatable Bonds: 2

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.22

References

1. Inoue K, Urushibara K, Kanai M, Yura K, Fujii S, Ishigami-Yuasa M, Hashimoto Y, Mori S, Kawachi E, Matsumura M, Hirano T, Kagechika H, Tanatani A..  (2015)  Design and synthesis of 4-benzyl-1-(2H)-phthalazinone derivatives as novel androgen receptor antagonists.,  102  [PMID:26295173] [10.1016/j.ejmech.2015.08.002]

2. Xiang W, Wang S..  (2022)  Therapeutic Strategies to Target the Androgen Receptor.,  65  (13.0): [PMID:35786895] [10.1021/acs.jmedchem.2c00716]

Source

Source(1):

• Scientific Literature