| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA213480
Max Phase: Preclinical
Molecular Formula: C28H38N8O3S
Molecular Weight: 566.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)N1CCC(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)CC1
Standard InChI: InChI=1S/C28H38N8O3S/c1-22(2)28(37)34-11-9-24(10-12-34)17-36(40(38,39)27-19-32(3)21-31-27)14-13-35(18-26-16-30-20-33(26)4)25-7-5-23(15-29)6-8-25/h5-8,16,19-22,24H,9-14,17-18H2,1-4H3
Standard InChI Key: KWAOFTZKYKRUEL-UHFFFAOYSA-N
Associated Targets(non-human)
Protein farnesyltransferase (PFT) 124 Activities
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 566.73 | Molecular Weight (Monoisotopic): 566.2788 | AlogP: 2.62 | #Rotatable Bonds: 11 |
| Polar Surface Area: 120.36 | Molecular Species: NEUTRAL | HBA: 9 | 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: 2.20 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -1.46 |
References
| 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] |
Source
Source(1):