| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4870085
Max Phase: Preclinical
Molecular Formula: C37H47N9O4
Molecular Weight: 681.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCN)C(N)=O
Standard InChI: InChI=1S/C37H47N9O4/c38-19-8-14-33(47)44-32(22-27-23-43-29-12-5-4-11-28(27)29)36(50)46-31(21-24-15-17-26(18-16-24)25-9-2-1-3-10-25)35(49)45-30(34(39)48)13-6-7-20-42-37(40)41/h1-5,9-12,15-18,23,30-32,43H,6-8,13-14,19-22,38H2,(H2,39,48)(H,44,47)(H,45,49)(H,46,50)(H4,40,41,42)/t30-,31-,32-/m0/s1
Standard InChI Key: HFNDZCHWNZIJBF-CPCREDONSA-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: 681.84 | Molecular Weight (Monoisotopic): 681.3751 | AlogP: 1.95 | #Rotatable Bonds: 19 |
| 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: 12.21 | CX Basic pKa: 11.82 | CX LogP: 1.16 | CX LogD: -3.32 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.04 | Np Likeness Score: 0.00 |
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):