| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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VERMELHOTIN
ID: ALA2426307
Max Phase: Preclinical
Molecular Formula: C12H11NO3
Molecular Weight: 217.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C1=CC=C/C(=C2\C(=O)CNC2=O)O1
Standard InChI: InChI=1S/C12H11NO3/c1-2-4-8-5-3-6-10(16-8)11-9(14)7-13-12(11)15/h2-6H,7H2,1H3,(H,13,15)/b4-2+,11-10-
Standard InChI Key: AGPWDHWZOCXKTC-ZSLCMEJMSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
MAP kinase p38 226 Activities
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RAW264.7 28094 Activities
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Mycobacterium tuberculosis 203094 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 |
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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: 217.22 | Molecular Weight (Monoisotopic): 217.0739 | AlogP: 0.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.34 | CX Basic pKa: | CX LogP: 0.30 | CX LogD: 0.30 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.53 | Np Likeness Score: 2.28 |
References
| 1. Pansanit A, Park EJ, Kondratyuk TP, Pezzuto JM, Lirdprapamongkol K, Kittakoop P.. (2013) Vermelhotin, an anti-inflammatory agent, suppresses nitric oxide production in RAW 264.7 cells via p38 inhibition., 76 (9): [PMID:24016057] [10.1021/np400565e] |
| 2. Ganihigama DU, Sureram S, Sangher S, Hongmanee P, Aree T, Mahidol C, Ruchirawat S, Kittakoop P.. (2015) Antimycobacterial activity of natural products and synthetic agents: pyrrolodiquinolines and vermelhotin as anti-tubercular leads against clinical multidrug resistant isolates of Mycobacterium tuberculosis., 89 [PMID:25462220] [10.1016/j.ejmech.2014.10.026] |
Source
Source(1):