| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3218393
Max Phase: Preclinical
Molecular Formula: C22H37N3O6S2
Molecular Weight: 503.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS
Standard InChI: InChI=1S/C22H37N3O6S2/c1-15(2)19(24-12-17(23)14-32)13-31-20(11-16-7-5-4-6-8-16)21(26)25-18(22(27)28)9-10-33(3,29)30/h4-8,15,17-20,24,32H,9-14,23H2,1-3H3,(H,25,26)(H,27,28)/t17-,18+,19-,20+/m1/s1
Standard InChI Key: DBWZOKRHHKZPJP-WCIQWLHISA-N
Associated Targets(Human)
Geranylgeranyl transferase type I 851 Activities
Protein farnesyltransferase 3470 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 503.69 | Molecular Weight (Monoisotopic): 503.2124 | AlogP: 0.49 | #Rotatable Bonds: 16 |
| Polar Surface Area: 147.82 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.10 | CX Basic pKa: 9.42 | CX LogP: -2.15 | CX LogD: -2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.20 | Np Likeness Score: -0.05 |
References
| 1. Ochocki JD, Distefano MD.. (2013) Prenyltransferase Inhibitors: Treating Human Ailments from Cancer to Parasitic Infections., 4 (3): [PMID:25530833] [10.1039/c2md20299a] |
Source
Source(1):