2-(2-Bromo-phenyl)-5-hydroxy-3-(3-hydroxy-3-phenyl-butyl)-8,8-dimethyl-8H-pyrano[2,3-f]chromen-4-one

ID: ALA4212304

Chembl Id: CHEMBL4212304

PubChem CID: 145966225

Max Phase: Preclinical

Molecular Formula: C30H27BrO5

Molecular Weight: 547.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C=Cc2c(cc(O)c3c(=O)c(CCC(C)(O)c4ccccc4)c(-c4ccccc4Br)oc23)O1

Standard InChI:  InChI=1S/C30H27BrO5/c1-29(2)15-13-20-24(36-29)17-23(32)25-26(33)21(14-16-30(3,34)18-9-5-4-6-10-18)27(35-28(20)25)19-11-7-8-12-22(19)31/h4-13,15,17,32,34H,14,16H2,1-3H3

Standard InChI Key:  AITCLNAYWLAMES-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4212304

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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: 547.45

Molecular Weight (Monoisotopic): 546.1042

AlogP: 6.95

#Rotatable Bonds: 5

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.57

CX Basic pKa: ┄

CX LogP: 6.90

CX LogD: 6.67

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: 1.62

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