| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781247
Max Phase: Preclinical
Molecular Formula: C31H48N5O9P
Molecular Weight: 665.72
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)NCCCC2CCCCC2)CCCCC1
Standard InChI: InChI=1S/C31H48N5O9P/c1-21(37)34-25(19-23-12-14-24(15-13-23)45-46(42,43)44)29(40)36-31(16-6-3-7-17-31)30(41)35-26(20-27(32)38)28(39)33-18-8-11-22-9-4-2-5-10-22/h12-15,22,25-26H,2-11,16-20H2,1H3,(H2,32,38)(H,33,39)(H,34,37)(H,35,41)(H,36,40)(H2,42,43,44)/t25-,26-/m0/s1
Standard InChI Key: YURRAEOUFNPGDY-UIOOFZCWSA-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: 665.72 | Molecular Weight (Monoisotopic): 665.3190 | AlogP: 1.86 | #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: 1.22 | CX LogD: -1.89 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.10 | Np Likeness Score: 0.01 |
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):