| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5074481
Max Phase: Preclinical
Molecular Formula: C38H44N4O6
Molecular Weight: 652.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CC(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
Standard InChI: InChI=1S/C38H44N4O6/c39-33(43)23-32-36(47)40-24-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)21-35(45)46)22-34(44)42-38(37(48)41-32)18-4-1-5-19-38/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,39,43)(H,40,47)(H,41,48)(H,42,44)(H,45,46)/b11-6+/t26-,29-,32-/m0/s1
Standard InChI Key: ZYRZDVCTSBJOQD-GZNVFMSSSA-N
Associated Targets(Human)
Growth factor receptor-bound protein 2 663 Activities
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: 652.79 | Molecular Weight (Monoisotopic): 652.3261 | AlogP: 4.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 167.69 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.20 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 0.73 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.24 | Np Likeness Score: 0.32 |
References
| 1. Xiao T, Sun L, Zhang M, Li Z, Haura EB, Schonbrunn E, Ji H.. (2021) Synthesis and structural characterization of a monocarboxylic inhibitor for GRB2 SH2 domain., 51 [PMID:34506932] [10.1016/j.bmcl.2021.128354] |
Source
Source(1):