| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776803
Max Phase: Preclinical
Molecular Formula: C32H41N6O9P
Molecular Weight: 684.69
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)NCc2cn(C)c3ccccc23)CCCCC1
Standard InChI: InChI=1S/C32H41N6O9P/c1-20(39)35-25(16-21-10-12-23(13-11-21)47-48(44,45)46)30(42)37-32(14-6-3-7-15-32)31(43)36-26(17-28(33)40)29(41)34-18-22-19-38(2)27-9-5-4-8-24(22)27/h4-5,8-13,19,25-26H,3,6-7,14-18H2,1-2H3,(H2,33,40)(H,34,41)(H,35,39)(H,36,43)(H,37,42)(H2,44,45,46)/t25-,26-/m0/s1
Standard InChI Key: FHZVQQVDTSEJNP-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: 684.69 | Molecular Weight (Monoisotopic): 684.2673 | AlogP: 1.19 | #Rotatable Bonds: 14 |
| 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: 0.34 | CX LogD: -2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.12 | Np Likeness Score: -0.29 |
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):