ID: ALA350720

Max Phase: Preclinical

Molecular Formula: C18H16O7

Molecular Weight: 344.32

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-168804
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1OC

Standard InChI:  InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3

Standard InChI Key:  TWMBFWDMMIGYEO-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: 344.32

Molecular Weight (Monoisotopic): 344.0896

AlogP: 2.90

#Rotatable Bonds: 4

Polar Surface Area: 98.36

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.38

CX Basic pKa:

CX LogP: 2.56

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: 1.22

References

1. De Meyer N, Haemers A, Mishra L, Pandey HK, Pieters LA, Vanden Berghe DA, Vlietinck AJ..  (1991)  4'-Hydroxy-3-methoxyflavones with potent antipicornavirus activity.,  34  (2): [PMID:1847431] [10.1021/jm00106a039]

2. Daskiewicz JB, Depeint F, Viornery L, Bayet C, Comte-Sarrazin G, Comte G, Gee JM, Johnson IT, Ndjoko K, Hostettmann K, Barron D..  (2005)  Effects of flavonoids on cell proliferation and caspase activation in a human colonic cell line HT29: an SAR study.,  48  (8): [PMID:15828817] [10.1021/jm040770b]

3. Edwards JM, Raffauf RF, Le Quesne PW..  (1979)  Antineoplastic activity and cytotoxicity of flavones, isoflavones, and flavanones.,  42  (1): [PMID:469554] [10.1021/np50001a002]

Source

Source(1):

• Scientific Literature