| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350692
Max Phase: Preclinical
Molecular Formula: C29H44N6O6S2
Molecular Weight: 636.84
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CSCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(=O)O
Standard InChI: InChI=1S/C29H44N6O6S2/c1-43-14-11-21(29(40)41)32-26(37)24-15-18-7-2-3-8-19(18)16-35(24)28(39)23-10-6-13-34(23)27(38)22(17-42)33-25(36)20(31)9-4-5-12-30/h2-3,7-8,20-24,42H,4-6,9-17,30-31H2,1H3,(H,32,37)(H,33,36)(H,40,41)/t20-,21-,22-,23+,24+/m0/s1
Standard InChI Key: PFIVQTSXMHRTGN-ZROJVYTPSA-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: 636.84 | Molecular Weight (Monoisotopic): 636.2764 | AlogP: 0.12 | #Rotatable Bonds: 15 |
| 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: 13.50 | CX LogP: -2.63 | CX LogD: -3.32 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.11 | Np Likeness Score: -0.28 |
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):