4-(6-(4-Chlorophenyl)pyrimidin-4-yl)-2-methoxyphenol

ID: ALA4173024

Chembl Id: CHEMBL4173024

PubChem CID: 145951201

Max Phase: Preclinical

Molecular Formula: C17H13ClN2O2

Molecular Weight: 312.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cc(-c3ccc(Cl)cc3)ncn2)ccc1O

Standard InChI:  InChI=1S/C17H13ClN2O2/c1-22-17-8-12(4-7-16(17)21)15-9-14(19-10-20-15)11-2-5-13(18)6-3-11/h2-10,21H,1H3

Standard InChI Key:  AUSNCCXCNVWENO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4173024

   ---

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: 312.76

Molecular Weight (Monoisotopic): 312.0666

AlogP: 4.18

#Rotatable Bonds: 3

Polar Surface Area: 55.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.52

CX Basic pKa: 1.84

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.52

References

1. Regenass P, Abboud D, Daubeuf F, Lehalle C, Gizzi P, Riché S, Hachet-Haas M, Rohmer F, Gasparik V, Boeglin D, Haiech J, Knehans T, Rognan D, Heissler D, Marsol C, Villa P, Galzi JL, Hibert M, Frossard N, Bonnet D..  (2018)  Discovery of a Locally and Orally Active CXCL12 Neutraligand (LIT-927) with Anti-inflammatory Effect in a Murine Model of Allergic Airway Hypereosinophilia.,  61  (17): [PMID:30106292] [10.1021/acs.jmedchem.8b00657]

Source

Source(1):

• Scientific Literature