| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787845
Max Phase: Preclinical
Molecular Formula: C28H44N5O9P
Molecular Weight: 625.66
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)NCCCC(C)C)CCCCC1
Standard InChI: InChI=1S/C28H44N5O9P/c1-18(2)8-7-15-30-25(36)23(17-24(29)35)32-27(38)28(13-5-4-6-14-28)33-26(37)22(31-19(3)34)16-20-9-11-21(12-10-20)42-43(39,40)41/h9-12,18,22-23H,4-8,13-17H2,1-3H3,(H2,29,35)(H,30,36)(H,31,34)(H,32,38)(H,33,37)(H2,39,40,41)/t22-,23-/m0/s1
Standard InChI Key: KRLUPOPEWNACEE-GOTSBHOMSA-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: 625.66 | Molecular Weight (Monoisotopic): 625.2877 | AlogP: 0.94 | #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: 0.35 | CX LogD: -2.76 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.10 | Np Likeness Score: 0.03 |
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):