N-Butyl-4-(8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-6-yloxy)-N-methyl-butyramide

ID: ALA4473071

Chembl Id: CHEMBL4473071

PubChem CID: 155536144

Max Phase: Preclinical

Molecular Formula: C23H29NO5

Molecular Weight: 399.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN(C)C(=O)CCCOc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2

Standard InChI:  InChI=1S/C23H29NO5/c1-5-6-13-24(4)19(25)8-7-14-27-18-15-16-9-10-20(26)28-21(16)17-11-12-23(2,3)29-22(17)18/h9-12,15H,5-8,13-14H2,1-4H3

Standard InChI Key:  XTBAEZWZTKIAOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4473071

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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: 399.49

Molecular Weight (Monoisotopic): 399.2046

AlogP: 4.39

#Rotatable Bonds: 8

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: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: 0.83

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