ID: ALA3109917
Chembl Id: CHEMBL3109917
PubChem CID: 76328431
Max Phase: Preclinical
Molecular Formula: C12H20BrINO3P
Molecular Weight: 337.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+](C)(C)CCOP(=O)(O)Cc1ccc(Br)cc1.[I-]
Standard InChI: InChI=1S/C12H19BrNO3P.HI/c1-14(2,3)8-9-17-18(15,16)10-11-4-6-12(13)7-5-11;/h4-7H,8-10H2,1-3H3;1H
Standard InChI Key: HAGMBCIGXLWUPA-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 337.17 | Molecular Weight (Monoisotopic): 336.0359 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.20 | CX Basic pKa: ┄ | CX LogP: -2.43 | CX LogD: -0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: 0.36 |
| 1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W.. (2013) Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis., 56 (24): [PMID:24228757] [10.1021/jm401251p] |
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