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ID: ALA364792
Max Phase: Preclinical
Molecular Formula: C27H20N4O3
Molecular Weight: 448.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C27H20N4O3/c28-11-19-1-3-20(4-2-19)14-31-17-30-13-24(31)16-32-15-23-6-5-21(12-29)9-25(23)22-7-8-26-27(10-22)34-18-33-26/h1-10,13,17H,14-16,18H2
Standard InChI Key: RRLPKUJYAGTYEF-UHFFFAOYSA-N
Associated Targets(Human)
Protein farnesyltransferase 3470 Activities
Geranylgeranyl transferase type I 851 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein farnesyl/geranylgeranyl transferase 143 Activities
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Associated Targets(non-human)
Protein farnesyltransferase 298 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 |
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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: 448.48 | Molecular Weight (Monoisotopic): 448.1535 | AlogP: 4.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.99 | CX LogP: 4.31 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -0.66 |
References
| 1. Lin NH, Wang L, Wang X, Wang GT, Cohen J, Gu WZ, Zhang H, Rosenberg SH, Sham HL.. (2004) Synthesis and biological evaluation of 1-benzyl-5-(3-biphenyl-2-yl-propyl)-1H-imidazole as novel farnesyltransferase inhibitor., 14 (20): [PMID:15380198] [10.1016/j.bmcl.2004.07.083] |
Source
Source(1):