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ID: ALA1257183
Max Phase: Preclinical
Molecular Formula: C29H36N6O4S
Molecular Weight: 564.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)OC(C)(C)C)cc2)Cc2ccccc2)c1
Standard InChI: InChI=1S/C29H36N6O4S/c1-29(2,3)39-28(36)24-11-13-25(14-12-24)34(19-26-17-30-21-33(26)5)15-16-35(18-23-9-7-6-8-10-23)40(37,38)27-20-32(4)22-31-27/h6-14,17,20-22H,15-16,18-19H2,1-5H3
Standard InChI Key: UNCKCLWHKSWYEP-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
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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: 564.71 | Molecular Weight (Monoisotopic): 564.2519 | AlogP: 4.01 | #Rotatable Bonds: 11 |
| Polar Surface Area: 102.56 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.22 | CX LogP: 4.17 | CX LogD: 4.15 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -1.01 |
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):