ID: ALA400618
Chembl Id: CHEMBL400618
PubChem CID: 10097595
Max Phase: Preclinical
Molecular Formula: C21H31BrN2O7
Molecular Weight: 503.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C21H31BrN2O7/c1-2-3-4-5-6-7-8-9-16(26)31-18-17(27)15(13-25)30-20(18)24-12-14(10-11-22)19(28)23-21(24)29/h10-12,15,17-18,20,25,27H,2-9,13H2,1H3,(H,23,28,29)/b11-10+/t15-,17-,18+,20-/m1/s1
Standard InChI Key: UJLLAVMKZANACG-PWRIRTTLSA-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: 503.39 | Molecular Weight (Monoisotopic): 502.1315 | AlogP: 2.21 | #Rotatable Bonds: 12 |
| Polar Surface Area: 130.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.74 | CX Basic pKa: ┄ | CX LogP: 2.86 | CX LogD: 2.85 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: 1.15 |
| 1. Manfredini S, Baraldi PG, Durini E, Porcu L, Angusti A, Vertuani S, Solaroli N, De Clercq E, Karlsson A, Balzarini J.. (2001) Design, synthesis and enzymatic activity of highly selective human mitochondrial thymidine kinase inhibitors., 11 (10): [PMID:11392548] [10.1016/s0960-894x(01)00207-4] |
| 2. Ciliberti N, Manfredini S, Angusti A, Durini E, Solaroli N, Vertuani S, Buzzoni L, Bonache MC, Ben-Shalom E, Karlsson A, Saada A, Balzarini J.. (2007) Novel selective human mitochondrial kinase inhibitors: design, synthesis and enzymatic activity., 15 (8): [PMID:17324575] [10.1016/j.bmc.2007.01.049] |
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