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ID: ALA1790758
Max Phase: Preclinical
Molecular Formula: C19H38N4O3S
Molecular Weight: 402.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C19H38N4O3S/c1-5-12(3)16(21-9-14(20)11-27)10-22-17(13(4)6-2)18(24)23-15-7-8-26-19(15)25/h12-17,21-22,27H,5-11,20H2,1-4H3,(H,23,24)/t12-,13-,14-,15+,16-,17+/m1/s1
Standard InChI Key: SSUQYMRCKYEGEO-IKIFYQGPSA-N
Associated Targets(Human)
Geranylgeranyl transferase type I 851 Activities
Associated Targets(non-human)
Protein farnesyltransferase 552 Activities
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NIH3T3 5395 Activities
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Protein farnesyltransferase 298 Activities
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Rat1 211 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 402.61 | Molecular Weight (Monoisotopic): 402.2665 | AlogP: 0.68 | #Rotatable Bonds: 13 |
| Polar Surface Area: 105.48 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.21 | CX Basic pKa: 9.33 | CX LogP: 1.13 | CX LogD: -1.65 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.23 | Np Likeness Score: 0.13 |
References
| 1. deSolms SJ, Giuliani EA, Graham SL, Koblan KS, Kohl NE, Mosser SD, Oliff AI, Pompliano DL, Rands E, Scholz TH, Wiscount CM, Gibbs JB, Smith RL.. (1998) N-Arylalkyl pseudopeptide inhibitors of farnesyltransferase., 41 (14): [PMID:9651171] [10.1021/jm9800907] |
| 2. Leonard DM.. (1997) Ras farnesyltransferase: a new therapeutic target., 40 (19): [PMID:9301658] [10.1021/jm970226l] |
| 3. Graham SL, deSolms SJ, Giuliani EA, Kohl NE, Mosser SD, Oliff AI, Pompliano DL, Rands E, Breslin MJ, Deana AA.. (1994) Pseudopeptide inhibitors of Ras farnesyl-protein transferase., 37 (6): [PMID:8145221] [10.1021/jm00032a004] |
Source
Source(1):