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ID: ALA3926145
Max Phase: Preclinical
Molecular Formula: C15H11ClO7
Molecular Weight: 338.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(=O)oc3c(c2c1)[C@@](C)(O)C(Cl)=C(O)C3=O
Standard InChI: InChI=1S/C15H11ClO7/c1-15(21)9-6-3-5(22-2)4-7(17)8(6)14(20)23-12(9)10(18)11(19)13(15)16/h3-4,17,19,21H,1-2H3/t15-/m1/s1
Standard InChI Key: ATVFPTGTIZZMLF-OAHLLOKOSA-N
Associated Targets(non-human)
Pseudomonas amygdali pv. lachrymans 49 Activities
Bacillus subtilis 32866 Activities
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Agrobacterium tumefaciens 620 Activities
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Staphylococcus haemolyticus 1695 Activities
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Xanthomonas euvesicatoria 74 Activities
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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 |
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: 338.70 | Molecular Weight (Monoisotopic): 338.0193 | AlogP: 1.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 117.20 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.26 | CX Basic pKa: | CX LogP: 1.66 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 0.97 |
References
| 1. Lai D, Wang A, Cao Y, Zhou K, Mao Z, Dong X, Tian J, Xu D, Dai J, Peng Y, Zhou L, Liu Y.. (2016) Bioactive Dibenzo-α-pyrone Derivatives from the Endophytic Fungus Rhizopycnis vagum Nitaf22., 79 (8): [PMID:27441892] [10.1021/acs.jnatprod.6b00327] |
Source
Source(1):