5-(8,8-Dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-6-yloxy)-pentanoic acid pentylamide

ID: ALA4459442

Chembl Id: CHEMBL4459442

PubChem CID: 155527044

Max Phase: Preclinical

Molecular Formula: C25H33NO5

Molecular Weight: 427.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCN(C)C(=O)CCCCOc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2

Standard InChI:  InChI=1S/C25H33NO5/c1-5-6-8-15-26(4)21(27)10-7-9-16-29-20-17-18-11-12-22(28)30-23(18)19-13-14-25(2,3)31-24(19)20/h11-14,17H,5-10,15-16H2,1-4H3

Standard InChI Key:  MSIASPXHJWBIOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459442

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.54

Molecular Weight (Monoisotopic): 427.2359

AlogP: 5.17

#Rotatable Bonds: 10

Polar Surface Area: 68.98

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: 0.94

References

1. Singh S, Agarwal K, Iqbal H, Yadav P, Yadav D, Chanda D, Tandon S, Khan F, Gupta AK, Gupta A..  (2020)  Synthesis and evaluation of substituted 8,8-dimethyl-8H-pyrano[2,3-f]chromen-2-one derivatives as vasorelaxing agents.,  30  (1): [PMID:31711783] [10.1016/j.bmcl.2019.126759]

Source

Source(1):

• Scientific Literature