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

ID: ALA4213881

Chembl Id: CHEMBL4213881

PubChem CID: 145966061

Max Phase: Preclinical

Molecular Formula: C25H25BrO5

Molecular Weight: 485.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)CCc1c(-c2ccccc2Br)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3

Standard InChI:  InChI=1S/C25H25BrO5/c1-24(2,29)11-9-16-22(28)20-19(30-23(16)14-7-5-6-8-17(14)26)13-18-15(21(20)27)10-12-25(3,4)31-18/h5-8,10,12-13,27,29H,9,11H2,1-4H3

Standard InChI Key:  DPIIOWBTXVFPMH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4213881

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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: 485.37

Molecular Weight (Monoisotopic): 484.0885

AlogP: 5.82

#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: 5.53

CX LogD: 5.15

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: 2.03

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