| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3215527
Max Phase: Preclinical
Molecular Formula: C26H39Cl4N3O4S
Molecular Weight: 522.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NCc1cc(Cl)ccc1O)C(C)C)C(=O)O.Cl.Cl.Cl
Standard InChI: InChI=1S/C26H36ClN3O4S.3ClH/c1-17(2)23(28-15-19-14-20(27)9-10-24(19)31)16-29-22(13-18-7-5-4-6-8-18)25(32)30-21(26(33)34)11-12-35-3;;;/h4-10,14,17,21-23,28-29,31H,11-13,15-16H2,1-3H3,(H,30,32)(H,33,34);3*1H/t21-,22-,23+;;;/m0.../s1
Standard InChI Key: IBDLMVGDROORLG-KIJLGEJPSA-N
Associated Targets(non-human)
Protein farnesyltransferase 459 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 522.11 | Molecular Weight (Monoisotopic): 521.2115 | AlogP: 3.68 | #Rotatable Bonds: 15 |
| Polar Surface Area: 110.69 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.53 | CX Basic pKa: 9.45 | CX LogP: 2.02 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -0.39 |
References
| 1. Kowalczyk JJ, Ackermann K, Garcia AM, Lewis MD. (1995) Phenolic replacements for cysteine in farnesyl transferase inhibitors based on CVFM, 5 (24): [10.1016/0960-894X(95)00540-3] |
Source
Source(1):