3,3'-(3,4-Difluorobenzylidene)-bis-(4-hydroxycoumarin)

ID: ALA3827408

Chembl Id: CHEMBL3827408

PubChem CID: 127044816

Max Phase: Preclinical

Molecular Formula: C25H14F2O6

Molecular Weight: 448.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2c(O)c1C(c1ccc(F)c(F)c1)c1c(O)c2ccccc2oc1=O

Standard InChI:  InChI=1S/C25H14F2O6/c26-15-10-9-12(11-16(15)27)19(20-22(28)13-5-1-3-7-17(13)32-24(20)30)21-23(29)14-6-2-4-8-18(14)33-25(21)31/h1-11,19,28-29H

Standard InChI Key:  QQFLXZCNBAXYFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3827408

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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: 448.38

Molecular Weight (Monoisotopic): 448.0758

AlogP: 4.77

#Rotatable Bonds: 3

Polar Surface Area: 100.88

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.44

CX Basic pKa:

CX LogP: 3.65

CX LogD: -1.12

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.34

References

1. Zhou HY, Dong FQ, Du XL, Zhou ZK, Huo HR, Wang WH, Zhan HD, Dai YF, Jing Meng, Sui YP, Li J, Sui F, Zhai YH..  (2016)  Antitumor activities of biscoumarin and dihydropyran derivatives.,  26  (16): [PMID:27432761] [10.1016/j.bmcl.2016.07.023]

Source

Source(1):

• Scientific Literature