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ID: ALA169400
Max Phase: Preclinical
Molecular Formula: C18H38O6S2
Molecular Weight: 414.63
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Methanesulfonic Acid 1-Methanesulfonyloxymethyl-Pentadecyl Ester
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCCCCCCCC(COS(C)(=O)=O)OS(C)(=O)=O
Standard InChI: InChI=1S/C18H38O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24-26(3,21)22)17-23-25(2,19)20/h18H,4-17H2,1-3H3
Standard InChI Key: BPRXFXLMUYYFSK-UHFFFAOYSA-N
Associated Targets(Human)
A2780 11979 Activities
H322 48 Activities
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WiDr 1835 Activities
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UMSCC22B 15 Activities
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Associated Targets(non-human)
Lewis lung carcinoma cell line 1243 Activities
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Colon 26 524 Activities
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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
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Properties
| Molecular Weight: 414.63 | Molecular Weight (Monoisotopic): 414.2110 | AlogP: 4.40 | #Rotatable Bonds: 18 |
| Polar Surface Area: 86.74 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.24 | Np Likeness Score: 0.36 |
References
| 1. Kokotos G, Constantinou-Kokotou V, Padrón JM, Peters GJ.. (2001) Synthesis and in vitro cytotoxicity of novel long chain busulphan analogues., 11 (6): [PMID:11277538] [10.1016/s0960-894x(01)00084-1] |
Source
Source(1):