| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2371610
Max Phase: Preclinical
Molecular Formula: C21H32N4O5S2
Molecular Weight: 484.64
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C21H32N4O5S2/c1-12(2)16(24-18(26)14(22)11-31)19(27)25-17(13-7-5-4-6-8-13)20(28)23-15(21(29)30)9-10-32-3/h4-8,12,14-17,31H,9-11,22H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)/t14-,15-,16-,17-/m0/s1
Standard InChI Key: PJXYUCZKQRKVTN-QAETUUGQSA-N
Associated Targets(non-human)
Protein farnesyltransferase 459 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 484.64 | Molecular Weight (Monoisotopic): 484.1814 | AlogP: 0.56 | #Rotatable Bonds: 13 |
| Polar Surface Area: 150.62 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 7.78 | CX LogP: -1.50 | CX LogD: -1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: -0.29 |
References
| 1. Leftheris K, Kline T, Natarajan S, DeVirgilio M, Cho Y, Pluscec J, Ricca C, Robinson S, Seizinger B, Manne V, Meyers C. (1994) Peptide based P21RAS farnesyl transferase inhibitors: systematic modification of the tetrapeptide CA1A2X motif, 4 (7): [10.1016/S0960-894X(01)80257-2] |
Source
Source(1):