| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2115458
Max Phase: Preclinical
Molecular Formula: C28H42N6O6S2
Molecular Weight: 622.81
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](S)NC(=O)[C@@H](N)CCCCN)C(=O)O
Standard InChI: InChI=1S/C28H42N6O6S2/c1-42-14-11-20(28(39)40)31-24(36)22-15-17-7-2-3-8-18(17)16-34(22)26(37)21-10-6-13-33(21)27(38)25(41)32-23(35)19(30)9-4-5-12-29/h2-3,7-8,19-22,25,41H,4-6,9-16,29-30H2,1H3,(H,31,36)(H,32,35)(H,39,40)/t19-,20-,21-,22-,25-/m0/s1
Standard InChI Key: NLYDHALMGUSTFD-XHVFSLISSA-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: 622.81 | Molecular Weight (Monoisotopic): 622.2607 | AlogP: 0.08 | #Rotatable Bonds: 14 |
| Polar Surface Area: 188.16 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 10.20 | CX LogP: -2.83 | CX LogD: -3.20 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.09 | Np Likeness Score: -0.35 |
References
| 1. Clerc F, Guitton J, Fromage N, Lelievre Y, Duchesne M, Tocque B, James-Surcouf E, Commercon A, Becquart J. (1995) Constrained analogs of KCVFM with improved inhibitory properties against farnesyl transferase, 5 (16): [10.1016/0960-894X(95)00314-J] |
Source
Source(1):