7-(4-(naphthalen-1-yloxy)butoxy)-4H-chromen-4-one

ID: ALA5178111

PubChem CID: 168277843

Max Phase: Preclinical

Molecular Formula: C23H20O4

Molecular Weight: 360.41

Names and Identifiers

Canonical SMILES:  O=c1ccoc2cc(OCCCCOc3cccc4ccccc34)ccc12

Standard InChI:  InChI=1S/C23H20O4/c24-21-12-15-27-23-16-18(10-11-20(21)23)25-13-3-4-14-26-22-9-5-7-17-6-1-2-8-19(17)22/h1-2,5-12,15-16H,3-4,13-14H2

Standard InChI Key:  KYRCRGJARGUGEX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5178111

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.41

Molecular Weight (Monoisotopic): 360.1362

AlogP: 5.18

#Rotatable Bonds: 7

Polar Surface Area: 48.67

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -0.15

References

1. Gupta O, Pradhan T, Bhatia R, Monga V..  (2021)  Recent advancements in anti-leishmanial research: Synthetic strategies and structural activity relationships.,  223  [PMID:34171661] [10.1016/j.ejmech.2021.113606]

Source

Source(1):

• Scientific Literature