| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763155
Max Phase: Preclinical
Molecular Formula: C33H43N6O9P
Molecular Weight: 698.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCc2cn(C)c3ccccc23)CCCCC1
Standard InChI: InChI=1S/C33H43N6O9P/c1-21(40)36-26(18-22-10-12-24(13-11-22)48-49(45,46)47)31(43)38-33(15-6-3-7-16-33)32(44)37-27(19-29(34)41)30(42)35-17-14-23-20-39(2)28-9-5-4-8-25(23)28/h4-5,8-13,20,26-27H,3,6-7,14-19H2,1-2H3,(H2,34,41)(H,35,42)(H,36,40)(H,37,44)(H,38,43)(H2,45,46,47)/t26-,27-/m0/s1
Standard InChI Key: JRUUQBQVYXVWTH-SVBPBHIXSA-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: 698.71 | Molecular Weight (Monoisotopic): 698.2829 | AlogP: 1.24 | #Rotatable Bonds: 15 |
| Polar Surface Area: 231.18 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.79 | CX Basic pKa: 1.79 | CX LogP: 0.63 | CX LogD: -2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.11 | Np Likeness Score: -0.23 |
References
| 1. Cramer DL,Cheng B,Tian J,Clements JH,Wypych RM,Martin SF. (2020) Some thermodynamic effects of varying nonpolar surfaces in protein-ligand interactions., 208 [PMID:32916312] [10.1016/j.ejmech.2020.112771] |
Source
Source(1):