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ID: ALA1779468
Max Phase: Preclinical
Molecular Formula: C30H18O4
Molecular Weight: 442.47
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3,3'-Biflavone
Synonyms from Alternative Forms(1):
Canonical SMILES: O=c1c(-c2c(-c3ccccc3)oc3ccccc3c2=O)c(-c2ccccc2)oc2ccccc12
Standard InChI: InChI=1S/C30H18O4/c31-27-21-15-7-9-17-23(21)33-29(19-11-3-1-4-12-19)25(27)26-28(32)22-16-8-10-18-24(22)34-30(26)20-13-5-2-6-14-20/h1-18H
Standard InChI Key: UFJORDZSBNSRQT-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus oryzae 433 Activities
Fusarium solani 1274 Activities
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Candida albicans 78123 Activities
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Candida parapsilosis 8521 Activities
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Cryptococcus neoformans 21258 Activities
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Aspergillus niger 16508 Activities
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Molecule Features
| Natural Product: No | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 442.47 | Molecular Weight (Monoisotopic): 442.1205 | AlogP: 6.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.42 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 6 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: 0.19 |
References
| 1. Sagrera G, Bertucci A, Vazquez A, Seoane G.. (2011) Synthesis and antifungal activities of natural and synthetic biflavonoids., 19 (10): [PMID:21530273] [10.1016/j.bmc.2011.04.010] |
Source
Source(1):