| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776802
Max Phase: Preclinical
Molecular Formula: C30H40N5O9P
Molecular Weight: 645.65
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)NCCc2ccccc2)CCCCC1
Standard InChI: InChI=1S/C30H40N5O9P/c1-20(36)33-24(18-22-10-12-23(13-11-22)44-45(41,42)43)28(39)35-30(15-6-3-7-16-30)29(40)34-25(19-26(31)37)27(38)32-17-14-21-8-4-2-5-9-21/h2,4-5,8-13,24-25H,3,6-7,14-19H2,1H3,(H2,31,37)(H,32,38)(H,33,36)(H,34,40)(H,35,39)(H2,41,42,43)/t24-,25-/m0/s1
Standard InChI Key: DXNKCJDNNUJMLU-DQEYMECFSA-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: 645.65 | Molecular Weight (Monoisotopic): 645.2564 | AlogP: 0.74 | #Rotatable Bonds: 15 |
| 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: 0.31 | CX LogD: -2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.14 | Np Likeness Score: -0.09 |
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):