| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3218388
Max Phase: Preclinical
Molecular Formula: C25H23N5O2S2
Molecular Weight: 489.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@@H](Cc1ccccc1)CN2Cc1ncc[nH]1
Standard InChI: InChI=1S/C25H23N5O2S2/c26-15-20-8-9-23-21(13-20)16-30(34(31,32)25-7-4-12-33-25)22(14-19-5-2-1-3-6-19)17-29(23)18-24-27-10-11-28-24/h1-13,22H,14,16-18H2,(H,27,28)/t22-/m0/s1
Standard InChI Key: OLUZMRATNLVQMT-QFIPXVFZSA-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 |
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Properties
| Molecular Weight: 489.63 | Molecular Weight (Monoisotopic): 489.1293 | AlogP: 4.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: 6.21 | CX LogP: 4.24 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.80 |
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):