2-(2-chlorophenyl)-5-hydroxy-3-(3-hydroxybutyl)-8,8-dimethylpyrano[3,2-g]chromen-4(8H)-one

ID: ALA4207201

Chembl Id: CHEMBL4207201

PubChem CID: 145977427

Max Phase: Preclinical

Molecular Formula: C24H23ClO5

Molecular Weight: 426.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(O)CCc1c(-c2ccccc2Cl)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3

Standard InChI:  InChI=1S/C24H23ClO5/c1-13(26)8-9-16-22(28)20-19(29-23(16)14-6-4-5-7-17(14)25)12-18-15(21(20)27)10-11-24(2,3)30-18/h4-7,10-13,26-27H,8-9H2,1-3H3

Standard InChI Key:  BQRQGOPGQFXPSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4207201

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.90

Molecular Weight (Monoisotopic): 426.1234

AlogP: 5.32

#Rotatable Bonds: 4

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.25

CX Basic pKa: ┄

CX LogP: 5.08

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: 1.85

References

1. Lin B, Huang JF, Liu XW, Ma XT, Liu XL, Lu Y, Zhou Y, Guo FM, Feng TT..  (2017)  Rapid, microwave-accelerated synthesis and anti-osteoporosis activities evaluation of Morusin scaffolds and Morusignin L scaffolds.,  27  (11): [PMID:28427808] [10.1016/j.bmcl.2017.04.018]

Source

Source(1):

• Scientific Literature