| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349310
Max Phase: Preclinical
Molecular Formula: C27H37F6N3O10S2
Molecular Weight: 513.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O[C@H]2C[C@H](C(=O)N[C@H](CCSC)C(=O)O)N(C/C=C/[C@@H](N)CS)C2)cc1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C23H35N3O6S2.2C2HF3O2/c1-30-20-7-6-16(12-21(20)31-2)32-17-11-19(26(13-17)9-4-5-15(24)14-33)22(27)25-18(23(28)29)8-10-34-3;2*3-2(4,5)1(6)7/h4-7,12,15,17-19,33H,8-11,13-14,24H2,1-3H3,(H,25,27)(H,28,29);2*(H,6,7)/b5-4+;;/t15-,17+,18-,19-;;/m1../s1
Standard InChI Key: AGQIBKICDZAUPI-SAGNCDKHSA-N
Associated Targets(non-human)
Protein farnesyltransferase 552 Activities
Geranylgeranyl transferase type I 226 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 513.68 | Molecular Weight (Monoisotopic): 513.1967 | AlogP: 1.66 | #Rotatable Bonds: 14 |
| Polar Surface Area: 123.35 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.60 | CX Basic pKa: 9.23 | CX LogP: -0.84 | CX LogD: -0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -0.15 |
References
| 1. O'Connell CE, Ackermann K, Rowell CA, Garcia AM, Lewis MD, Schwartz CE.. (1999) Synthesis and evaluation of hydroxyproline-derived isoprenyltransferase inhibitors., 9 (14): [PMID:10450988] [10.1016/s0960-894x(99)00342-x] |
Source
Source(1):