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

ID: ALA4448821

Chembl Id: CHEMBL4448821

PubChem CID: 155520354

Max Phase: Preclinical

Molecular Formula: C24H31NO5

Molecular Weight: 413.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H31NO5/c1-5-6-14-25(4)20(26)9-7-8-15-28-19-16-17-10-11-21(27)29-22(17)18-12-13-24(2,3)30-23(18)19/h10-13,16H,5-9,14-15H2,1-4H3

Standard InChI Key:  MWVSUBKGVZEESH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448821

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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: 413.51

Molecular Weight (Monoisotopic): 413.2202

AlogP: 4.78

#Rotatable Bonds: 9

Polar Surface Area: 68.98

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: 0.88

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