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COMAZAPHILONE D
ID: ALA1689198
Max Phase: Preclinical
Molecular Formula: C21H22O7
Molecular Weight: 386.40
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Comazaphilone D
Synonyms from Alternative Forms(1):
Canonical SMILES: C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1O)C2
Standard InChI: InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(21(3,26)19(24)15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-7,9,17,22-23,26H,8,10H2,1-3H3/b5-4+/t17-,21-/m1/s1
Standard InChI Key: GIROBNCADSJPIJ-OQBWYENPSA-N
Associated Targets(Human)
SW1990 722 Activities
Associated Targets(non-human)
Pseudomonas fluorescens 1630 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Bacillus subtilis 32866 Activities
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Candida albicans 78123 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: 386.40 | Molecular Weight (Monoisotopic): 386.1366 | AlogP: 2.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: 2.33 |
References
| 1. Gao SS, Li XM, Zhang Y, Li CS, Cui CM, Wang BG.. (2011) Comazaphilones A-F, azaphilone derivatives from the marine sediment-derived fungus Penicillium commune QSD-17., 74 (2): [PMID:21226488] [10.1021/np100788h] |
Source
Source(1):