| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2115091
Max Phase: Preclinical
Molecular Formula: C28H26Cl2FNO5
Molecular Weight: 546.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
Standard InChI: InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37)/t16-,20+,22+/m0/s1
Standard InChI Key: NBRLADMQSZWKGO-SAWYMBPVSA-N
Associated Targets(Human)
Squalene synthetase 333 Activities
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: 546.42 | Molecular Weight (Monoisotopic): 545.1172 | AlogP: 6.20 | #Rotatable Bonds: 11 |
| Polar Surface Area: 103.70 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 6.06 | CX LogD: 0.84 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -0.43 |
References
| 1. Iwasawa Y, Hayashi M, Nomoto T, Shibata J, Mitsuya M, Hirota K, Yonemoto M, Kamei T, Miura K, Tomimoto K. (1995) Synthesis and biological activity of J-104,118, a novel, potent inhibitor of squalene synthase, 5 (17): [10.1016/0960-894X(95)00339-U] |
Source
Source(1):