| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4751147
Max Phase: Preclinical
Molecular Formula: C32H44N5O9P
Molecular Weight: 673.70
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)NCCCc2ccc(C)cc2)CCCCC1
Standard InChI: InChI=1S/C32H44N5O9P/c1-21-8-10-23(11-9-21)7-6-18-34-29(40)27(20-28(33)39)36-31(42)32(16-4-3-5-17-32)37-30(41)26(35-22(2)38)19-24-12-14-25(15-13-24)46-47(43,44)45/h8-15,26-27H,3-7,16-20H2,1-2H3,(H2,33,39)(H,34,40)(H,35,38)(H,36,42)(H,37,41)(H2,43,44,45)/t26-,27-/m0/s1
Standard InChI Key: AZGNLPNTYTYIPL-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: 673.70 | Molecular Weight (Monoisotopic): 673.2877 | AlogP: 1.44 | #Rotatable Bonds: 16 |
| Polar Surface Area: 226.25 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.79 | CX Basic pKa: 1.79 | CX LogP: 1.26 | CX LogD: -1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.10 | Np Likeness Score: -0.15 |
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):