ID: ALA215780
Chembl Id: CHEMBL215780
PubChem CID: 16086182
Max Phase: Preclinical
Molecular Formula: C26H26N8O2S
Molecular Weight: 514.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1
Standard InChI: InChI=1S/C26H26N8O2S/c1-31-18-26(30-20-31)37(35,36)34(16-23-5-3-21(13-27)4-6-23)12-11-33(17-25-15-29-19-32(25)2)24-9-7-22(14-28)8-10-24/h3-10,15,18-20H,11-12,16-17H2,1-2H3
Standard InChI Key: UTULHUYCFSMXCU-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 514.62 | Molecular Weight (Monoisotopic): 514.1899 | AlogP: 2.79 | #Rotatable Bonds: 10 |
| Polar Surface Area: 123.84 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.22 | CX LogP: 2.82 | CX LogD: 2.80 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -1.25 |
| 1. Glenn MP, Chang SY, Hornéy C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.. (2006) Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites., 49 (19): [PMID:16970397] [10.1021/jm060081v] |
| 2. 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] |
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