| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2092731
Max Phase: Preclinical
Molecular Formula: C25H33F6N3O8S2
Molecular Weight: 453.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC[C@@H](NC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C21H31N3O4S2.2C2HF3O2/c1-30-11-9-18(21(26)27)23-20(25)19-12-17(28-16-7-3-2-4-8-16)13-24(19)10-5-6-15(22)14-29;2*3-2(4,5)1(6)7/h2-8,15,17-19,29H,9-14,22H2,1H3,(H,23,25)(H,26,27);2*(H,6,7)/b6-5+;;/t15-,17+,18-,19-;;/m1../s1
Standard InChI Key: HDCZIKGDIUQUOY-JCBYVOGESA-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 |
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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: 453.63 | Molecular Weight (Monoisotopic): 453.1756 | AlogP: 1.64 | #Rotatable Bonds: 12 |
| Polar Surface Area: 104.89 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.63 | CX Basic pKa: 9.23 | CX LogP: -0.53 | CX LogD: -0.59 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -0.24 |
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):