ID: ALA463241

Max Phase: Preclinical

Molecular Formula: C19H16O4

Molecular Weight: 308.33

Molecule Type: Small molecule

Representations

Synonyms (1): Moracin D
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1(C)C=Cc2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O1

Standard InChI:  InChI=1S/C19H16O4/c1-19(2)6-5-14-15(21)7-12(9-18(14)23-19)16-8-11-3-4-13(20)10-17(11)22-16/h3-10,20-21H,1-2H3

Standard InChI Key:  CHAAQDMHLLQJRO-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: 308.33

Molecular Weight (Monoisotopic): 308.1049

AlogP: 4.70

#Rotatable Bonds: 1

Polar Surface Area: 62.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.74

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: 2.17

References

1. Lee D, Bhat KP, Fong HH, Farnsworth NR, Pezzuto JM, Kinghorn AD..  (2001)  Aromatase inhibitors from Broussonetia papyrifera.,  64  (10): [PMID:11678652] [10.1021/np010288l]

2. Naik R, Harmalkar DS, Xu X, Jang K, Lee K..  (2015)  Bioactive benzofuran derivatives: moracins A-Z in medicinal chemistry.,  90  [PMID:25461329] [10.1016/j.ejmech.2014.11.047]

Source

Source(1):

• Scientific Literature