| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA103411
Max Phase: Preclinical
Molecular Formula: C40H43N5O6
Molecular Weight: 689.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCc1ccccc1
Standard InChI: InChI=1S/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t36-,37+/m1/s1
Standard InChI Key: DMDNVTGBTWNCCO-AARKOHAPSA-N
Associated Targets(Human)
Protein farnesyltransferase 3470 Activities
Associated Targets(non-human)
Protein farnesyltransferase 298 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 689.81 | Molecular Weight (Monoisotopic): 689.3213 | AlogP: 5.23 | #Rotatable Bonds: 18 |
| Polar Surface Area: 134.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.82 | CX Basic pKa: 6.53 | CX LogP: 5.16 | CX LogD: 5.11 |
| Aromatic Rings: 5 | Heavy Atoms: 51 | QED Weighted: 0.11 | Np Likeness Score: -0.42 |
References
| 1. Leonard DM.. (1997) Ras farnesyltransferase: a new therapeutic target., 40 (19): [PMID:9301658] [10.1021/jm970226l] |
Source
Source(1):