3-[3-(4-Chlorophenyl)propyl]chroman

ID: ALA4091982

Chembl Id: CHEMBL4091982

PubChem CID: 137654412

Max Phase: Preclinical

Molecular Formula: C18H19ClO

Molecular Weight: 286.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccc(CCCC2COc3ccccc3C2)c1

Standard InChI:  InChI=1S/C18H19ClO/c19-17-9-4-6-14(12-17)5-3-7-15-11-16-8-1-2-10-18(16)20-13-15/h1-2,4,6,8-10,12,15H,3,5,7,11,13H2

Standard InChI Key:  WEIOPJQMWIOIQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4091982

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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: 286.80

Molecular Weight (Monoisotopic): 286.1124

AlogP: 4.91

#Rotatable Bonds: 4

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -0.10

References

1. Conti C, Proietti Monaco L, Desideri N..  (2017)  3-Phenylalkyl-2H-chromenes and -chromans as novel rhinovirus infection inhibitors.,  25  (7): [PMID:28242170] [10.1016/j.bmc.2017.02.012]

Source

Source(1):

• Scientific Literature