4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)(2-methoxyphenyl)methyl)-2H-chromen-2-one

ID: ALA265181

Chembl Id: CHEMBL265181

Cas Number: 10172-73-3

PubChem CID: 54686422

Max Phase: Preclinical

Molecular Formula: C26H18O7

Molecular Weight: 442.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

Standard InChI:  InChI=1S/C26H18O7/c1-31-17-11-5-2-8-14(17)20(21-23(27)15-9-3-6-12-18(15)32-25(21)29)22-24(28)16-10-4-7-13-19(16)33-26(22)30/h2-13,20,27-28H,1H3

Standard InChI Key:  AGVFKBGSCZJNOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA265181

   3,3'-((2-methoxyphenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)

Molecule Features

Natural Product: Yes

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: 442.42

Molecular Weight (Monoisotopic): 442.1053

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 110.11

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.91

CX Basic pKa:

CX LogP: 3.21

CX LogD: -0.88

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: 0.04

References

1. Zaheer-ul-Haq, Lodhi MA, Ahmad Nawaz S, Iqbal S, Mohammed Khan K, Rode BM, Atta-ur-Rahman, Choudhary MI..  (2008)  3D-QSAR CoMFA studies on bis-coumarine analogues as urease inhibitors: a strategic design in anti-urease agents.,  16  (6): [PMID:18280742] [10.1016/j.bmc.2005.09.048]

2. 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