ID: ALA2420087

Max Phase: Preclinical

Molecular Formula: C21H16O5

Molecular Weight: 348.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2O)cc1OC

Standard InChI:  InChI=1S/C21H16O5/c1-24-16-10-8-13(11-17(16)25-2)20-19(23)18(22)15-9-7-12-5-3-4-6-14(12)21(15)26-20/h3-11,23H,1-2H3

Standard InChI Key:  QKKFAWYMSIFENP-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: 348.35

Molecular Weight (Monoisotopic): 348.0998

AlogP: 4.34

#Rotatable Bonds: 3

Polar Surface Area: 68.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.32

CX Basic pKa:

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: 0.62

References

1. Juvale K, Stefan K, Wiese M..  (2013)  Synthesis and biological evaluation of flavones and benzoflavones as inhibitors of BCRP/ABCG2.,  67  [PMID:23851114] [10.1016/j.ejmech.2013.06.035]

Source

Source(1):

• Scientific Literature