| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443727
Max Phase: Preclinical
Molecular Formula: C31H40ClNO6S2
Molecular Weight: 622.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2[C@H](CC3CCCC3)[C@@H](SCCC(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]2c2cccc(Cl)c2)cc1
Standard InChI: InChI=1S/C31H40ClNO6S2/c1-20-12-14-24(15-13-20)41(37,38)33-25(18-21-8-5-6-9-21)29(40-17-16-26(34)39-31(2,3)4)27(30(35)36)28(33)22-10-7-11-23(32)19-22/h7,10-15,19,21,25,27-29H,5-6,8-9,16-18H2,1-4H3,(H,35,36)/t25-,27+,28+,29-/m1/s1
Standard InChI Key: KRGQLTNIAFYFFC-FFIOMTCJSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 622.25 | Molecular Weight (Monoisotopic): 621.1986 | AlogP: 6.88 | #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: 3.95 | CX Basic pKa: | CX LogP: 7.16 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: -0.66 |
References
| 1. (2013) Inhibitors of protein prenyltransferases, |
Source
Source(1):