(E)-5-Chloro-2-(4-hydroxy-3-methoxybenzylidene)-2,3-dihydro-1H-inden-1-one

ID: ALA4163005

Chembl Id: CHEMBL4163005

PubChem CID: 145957751

Max Phase: Preclinical

Molecular Formula: C17H13ClO3

Molecular Weight: 300.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\Cc3cc(Cl)ccc3C2=O)ccc1O

Standard InChI:  InChI=1S/C17H13ClO3/c1-21-16-7-10(2-5-15(16)19)6-12-8-11-9-13(18)3-4-14(11)17(12)20/h2-7,9,19H,8H2,1H3/b12-6+

Standard InChI Key:  UXQZOQPUQJYZNL-WUXMJOGZSA-N

Alternative Forms

1. Parent:

   

   ALA4163005

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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: 300.74

Molecular Weight (Monoisotopic): 300.0553

AlogP: 3.88

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: 0.01

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