6-(2-Dimethylamino-ethoxy)-8,8-dimethyl-8H-pyrano[2,3-f]chromen-2-one

ID: ALA4542744

Chembl Id: CHEMBL4542744

PubChem CID: 155552023

Max Phase: Preclinical

Molecular Formula: C18H21NO4

Molecular Weight: 315.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2

Standard InChI:  InChI=1S/C18H21NO4/c1-18(2)8-7-13-16-12(5-6-15(20)22-16)11-14(17(13)23-18)21-10-9-19(3)4/h5-8,11H,9-10H2,1-4H3

Standard InChI Key:  MZLOSGDEZOYGJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542744

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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: 315.37

Molecular Weight (Monoisotopic): 315.1471

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 51.91

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.71

CX LogP: 2.54

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: 1.50

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