| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MONTADIAL A
ID: ALA480468
Max Phase: Preclinical
Molecular Formula: C12H12O4
Molecular Weight: 220.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(C=O)=C\Cc1cc(C=O)cc(O)c1O
Standard InChI: InChI=1S/C12H12O4/c1-8(6-13)2-3-10-4-9(7-14)5-11(15)12(10)16/h2,4-7,15-16H,3H2,1H3/b8-2+
Standard InChI Key: GYXDZVGSSXSODD-KRXBUXKQSA-N
Associated Targets(Human)
HL-60 67320 Activities
Associated Targets(non-human)
Setaria italica 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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L1210 27553 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 220.22 | Molecular Weight (Monoisotopic): 220.0736 | AlogP: 1.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.28 | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.46 | Np Likeness Score: 2.08 |
References
| 1. Sontag B, Arnold N, Steglich W, Anke T.. (1999) Montadial A, a cytotoxic metabolite from Bondarzewia montana., 62 (10): [PMID:10543907] [10.1021/np9900876] |
Source
Source(1):