ID: ALA462972

Max Phase: Preclinical

Molecular Formula: C18H10O7

Molecular Weight: 338.27

Molecule Type: Small molecule

Representations

Synonyms (1): edgeworthin
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=c1ccc2ccc(Oc3cc4cc(O)c(O)cc4oc3=O)cc2o1

Standard InChI:  InChI=1S/C18H10O7/c19-12-5-10-6-16(18(22)25-15(10)8-13(12)20)23-11-3-1-9-2-4-17(21)24-14(9)7-11/h1-8,19-20H

Standard InChI Key:  IBZKIELXVOINHR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 338.27

Molecular Weight (Monoisotopic): 338.0427

AlogP: 3.10

#Rotatable Bonds: 2

Polar Surface Area: 110.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.70

CX Basic pKa:

CX LogP: 2.54

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: 0.72

References

1. Li SS, Gao Z, Feng X, Hecht SM..  (2004)  Biscoumarin derivatives from Edgeworthia gardneri that inhibit the lyase activity of DNA polymerase beta.,  67  (9): [PMID:15387673] [10.1021/np040127s]

2. Faisal M, Saeed A, Shahzad D, Fattah TA, Lal B, Channar PA, Mahar J, Saeed S, Mahesar PA, Larik FA..  (2017)  Enzyme inhibitory activities an insight into the structure-Activity relationship of biscoumarin derivatives.,  141  [PMID:29032032] [10.1016/j.ejmech.2017.10.009]

Source

Source(1):

• Scientific Literature