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ID: ALA426604
Max Phase: Preclinical
Molecular Formula: C25H24FN3O
Molecular Weight: 401.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(CCN(Cc2ccc(Oc3ccccc3)cc2)Cc2c[nH]cn2)cc1
Standard InChI: InChI=1S/C25H24FN3O/c26-22-10-6-20(7-11-22)14-15-29(18-23-16-27-19-28-23)17-21-8-12-25(13-9-21)30-24-4-2-1-3-5-24/h1-13,16,19H,14-15,17-18H2,(H,27,28)
Standard InChI Key: GSHROJORMPAUBU-UHFFFAOYSA-N
Associated Targets(Human)
Geranylgeranyl transferase type I 851 Activities
Protein farnesyltransferase 3470 Activities
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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 |
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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: 401.49 | Molecular Weight (Monoisotopic): 401.1903 | AlogP: 5.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 41.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.91 | CX Basic pKa: 7.35 | CX LogP: 5.26 | CX LogD: 4.98 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.09 |
References
| 1. Saha AK, End DW.. (2005) Novel beta-(imidazol-4-yl)-beta-amino acids: solid-phase synthesis and study of their inhibitory activity against geranylgeranyl protein transferase type I., 15 (6): [PMID:15745827] [10.1016/j.bmcl.2005.01.042] |
Source
Source(1):