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ID: ALA1258000
Max Phase: Preclinical
Molecular Formula: C24H29N9O2S
Molecular Weight: 507.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cnn1C
Standard InChI: InChI=1S/C24H29N9O2S/c1-19-21(12-28-31(19)4)14-33(36(34,35)24-16-29(2)18-27-24)10-9-32(15-23-13-26-17-30(23)3)22-7-5-20(11-25)6-8-22/h5-8,12-13,16-18H,9-10,14-15H2,1-4H3
Standard InChI Key: KEGHPGKHVUQAID-UHFFFAOYSA-N
Associated Targets(Human)
Protein farnesyltransferase 3470 Activities
Geranylgeranyl transferase type I 851 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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Geranylgeranyl transferase type 1 44 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: 507.62 | Molecular Weight (Monoisotopic): 507.2165 | AlogP: 1.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 117.87 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.22 | CX LogP: 1.59 | CX LogD: 1.57 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -1.64 |
References
| 1. Fletcher S, Keaney EP, Cummings CG, Blaskovich MA, Hast MA, Glenn MP, Chang SY, Bucher CJ, Floyd RJ, Katt WP, Gelb MH, Van Voorhis WC, Beese LS, Sebti SM, Hamilton AD.. (2010) Structure-based design and synthesis of potent, ethylenediamine-based, mammalian farnesyltransferase inhibitors as anticancer agents., 53 (19): [PMID:20822181] [10.1021/jm1001748] |
Source
Source(1):