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

ID: ALA4210689

Chembl Id: CHEMBL4210689

PubChem CID: 145965475

Max Phase: Preclinical

Molecular Formula: C30H26BrFO5

Molecular Weight: 565.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C=Cc2c(cc(O)c3c(=O)c(CCC(C)(O)c4ccc(F)cc4)c(-c4ccccc4Br)oc23)O1

Standard InChI:  InChI=1S/C30H26BrFO5/c1-29(2)14-12-20-24(37-29)16-23(33)25-26(34)21(13-15-30(3,35)17-8-10-18(32)11-9-17)27(36-28(20)25)19-6-4-5-7-22(19)31/h4-12,14,16,33,35H,13,15H2,1-3H3

Standard InChI Key:  SGCDRNPQGAXMEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4210689

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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: 565.44

Molecular Weight (Monoisotopic): 564.0948

AlogP: 7.09

#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: 7.04

CX LogD: 6.82

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: 1.34

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