| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868727
Max Phase: Preclinical
Molecular Formula: C36H45N9O4
Molecular Weight: 667.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O
Standard InChI: InChI=1S/C36H45N9O4/c1-22(37)33(47)44-31(20-26-21-42-28-12-6-5-11-27(26)28)35(49)45-30(19-23-14-16-25(17-15-23)24-9-3-2-4-10-24)34(48)43-29(32(38)46)13-7-8-18-41-36(39)40/h2-6,9-12,14-17,21-22,29-31,42H,7-8,13,18-20,37H2,1H3,(H2,38,46)(H,43,48)(H,44,47)(H,45,49)(H4,39,40,41)/t22-,29-,30-,31-/m0/s1
Standard InChI Key: MJQMJOFZABKYKJ-RHFBVIABSA-N
Associated Targets(Human)
Ephrin type-A receptor 4 2022 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: 667.81 | Molecular Weight (Monoisotopic): 667.3595 | AlogP: 1.56 | #Rotatable Bonds: 17 |
| Polar Surface Area: 234.10 | Molecular Species: BASE | HBA: 6 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.15 | CX Basic pKa: 11.80 | CX LogP: 1.19 | CX LogD: -1.58 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.05 | Np Likeness Score: -0.04 |
References
| 1. Baggio C, Kulinich A, Dennys CN, Rodrigo R, Meyer K, Ethell I, Pellecchia M.. (2021) NMR-Guided Design of Potent and Selective EphA4 Agonistic Ligands., 64 (15.0): [PMID:34293864] [10.1021/acs.jmedchem.1c00608] |
Source
Source(1):