| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2370669
Max Phase: Preclinical
Molecular Formula: C17H27N3O2S
Molecular Weight: 337.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)NCCc1ccccc1
Standard InChI: InChI=1S/C17H27N3O2S/c1-3-12(2)15(20-16(21)14(18)11-23)17(22)19-10-9-13-7-5-4-6-8-13/h4-8,12,14-15,23H,3,9-11,18H2,1-2H3,(H,19,22)(H,20,21)/t12-,14-,15-/m0/s1
Standard InChI Key: OVXXPIUQGULPIP-QEJZJMRPSA-N
Associated Targets(non-human)
Protein farnesyltransferase 552 Activities
NIH3T3 5395 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: 337.49 | Molecular Weight (Monoisotopic): 337.1824 | AlogP: 1.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 7.78 | CX LogP: 1.70 | CX LogD: 1.16 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -0.23 |
References
| 1. deSolms SJ, Deana AA, Giuliani EA, Graham SL, Kohl NE, Mosser SD, Oliff AI, Pompliano DL, Rands E, Scholz TH.. (1995) Pseudodipeptide inhibitors of protein farnesyltransferase., 38 (20): [PMID:7562930] [10.1021/jm00020a010] |
Source
Source(1):