| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4748676
Max Phase: Preclinical
Molecular Formula: C29H38N5O9P
Molecular Weight: 631.62
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)NCc2ccccc2)CCCCC1
Standard InChI: InChI=1S/C29H38N5O9P/c1-19(35)32-23(16-20-10-12-22(13-11-20)43-44(40,41)42)27(38)34-29(14-6-3-7-15-29)28(39)33-24(17-25(30)36)26(37)31-18-21-8-4-2-5-9-21/h2,4-5,8-13,23-24H,3,6-7,14-18H2,1H3,(H2,30,36)(H,31,37)(H,32,35)(H,33,39)(H,34,38)(H2,40,41,42)/t23-,24-/m0/s1
Standard InChI Key: FALVCURPZUVNBJ-ZEQRLZLVSA-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: 631.62 | Molecular Weight (Monoisotopic): 631.2407 | AlogP: 0.70 | #Rotatable Bonds: 14 |
| 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: 0.02 | CX LogD: -3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.15 | Np Likeness Score: -0.19 |
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):