6-(2-Dimethylamino-1-methyl-ethoxy)-8,8-dimethyl-8H-pyrano[2,3-f]chromen-2-one

ID: ALA4469674

Chembl Id: CHEMBL4469674

PubChem CID: 155533691

Max Phase: Preclinical

Molecular Formula: C19H23NO4

Molecular Weight: 329.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(CN(C)C)Oc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2

Standard InChI:  InChI=1S/C19H23NO4/c1-12(11-20(4)5)22-15-10-13-6-7-16(21)23-17(13)14-8-9-19(2,3)24-18(14)15/h6-10,12H,11H2,1-5H3

Standard InChI Key:  RMOIRKRYAOURQY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4469674

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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: 329.40

Molecular Weight (Monoisotopic): 329.1627

AlogP: 3.31

#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: 8.95

CX LogP: 2.96

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: 1.41

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