3-(5-Phenylpentyl)chroman

ID: ALA4061451

Chembl Id: CHEMBL4061451

PubChem CID: 137636159

Max Phase: Preclinical

Molecular Formula: C20H24O

Molecular Weight: 280.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCCCCC2COc3ccccc3C2)cc1

Standard InChI:  InChI=1S/C20H24O/c1-3-9-17(10-4-1)11-5-2-6-12-18-15-19-13-7-8-14-20(19)21-16-18/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2

Standard InChI Key:  ANKGMFQZEOHTIH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4061451

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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: 280.41

Molecular Weight (Monoisotopic): 280.1827

AlogP: 5.04

#Rotatable Bonds: 6

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 0.44

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