| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4558573
Max Phase: Preclinical
Molecular Formula: C30H37Cl2NO6S2
Molecular Weight: 642.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1CC1CCCC1
Standard InChI: InChI=1S/C30H37Cl2NO6S2/c1-30(2,3)39-25(34)16-17-40-28-24(18-19-6-4-5-7-19)33(41(37,38)23-14-12-22(32)13-15-23)27(26(28)29(35)36)20-8-10-21(31)11-9-20/h8-15,19,24,26-28H,4-7,16-18H2,1-3H3,(H,35,36)/t24-,26+,27+,28-/m1/s1
Standard InChI Key: QDGVMKDAVSEFDZ-CPKBAGSISA-N
Associated Targets(Human)
Geranylgeranyl transferase type-2 41 Activities
Associated Targets(non-human)
Protein farnesyltransferase 459 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: Unknown | 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 |
|---|
Properties
| Molecular Weight: 642.67 | Molecular Weight (Monoisotopic): 641.1439 | AlogP: 7.22 | #Rotatable Bonds: 10 |
| Polar Surface Area: 100.98 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.03 | CX Basic pKa: | CX LogP: 7.25 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.27 | Np Likeness Score: -0.51 |
References
| 1. (2013) Inhibitors of protein prenyltransferases, |
Source
Source(1):