| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA197555
Max Phase: Preclinical
Molecular Formula: C25H20ClIN4O2
Molecular Weight: 570.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cncc1C(O)(c1ccc(I)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
Standard InChI: InChI=1S/C25H20ClIN4O2/c1-29-15-28-14-23(29)25(33,16-6-9-19(27)10-7-16)17-8-11-21-22(12-17)31(24(32)30(21)2)20-5-3-4-18(26)13-20/h3-15,33H,1-2H3
Standard InChI Key: NJYJMHAGSUDRMG-UHFFFAOYSA-N
Associated Targets(non-human)
Geranylgeranyl transferase type I 226 Activities
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: 570.82 | Molecular Weight (Monoisotopic): 570.0320 | AlogP: 4.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.16 | CX Basic pKa: 5.95 | CX LogP: 5.12 | CX LogD: 5.11 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -1.29 |
References
| 1. Li Q, Li T, Woods KW, Gu WZ, Cohen J, Stoll VS, Galicia T, Hutchins C, Frost D, Rosenberg SH, Sham HL.. (2005) Benzimidazolones and indoles as non-thiol farnesyltransferase inhibitors based on tipifarnib scaffold: synthesis and activity., 15 (11): [PMID:15911281] [10.1016/j.bmcl.2005.03.049] |
Source
Source(1):