| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216404
Max Phase: Preclinical
Molecular Formula: C36H38N4O5
Molecular Weight: 606.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)N[C@H](Cc2ccc(-c3ccc(CN(C)C)o3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Standard InChI: InChI=1S/C36H38N4O5/c1-22-15-23(2)17-26(16-22)34(41)38-31(18-24-9-11-25(12-10-24)33-14-13-28(45-33)21-40(3)4)35(42)39-32(36(43)44)19-27-20-37-30-8-6-5-7-29(27)30/h5-17,20,31-32,37H,18-19,21H2,1-4H3,(H,38,41)(H,39,42)(H,43,44)/t31-,32+/m1/s1
Standard InChI Key: BJKXACGHFGVIHK-ZWXJPIIXSA-N
Associated Targets(Human)
Hemoglobin HbA 880 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 606.72 | Molecular Weight (Monoisotopic): 606.2842 | AlogP: 5.26 | #Rotatable Bonds: 12 |
| Polar Surface Area: 127.67 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.86 | CX Basic pKa: 8.26 | CX LogP: 2.84 | CX LogD: 2.79 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.15 | Np Likeness Score: -0.54 |
References
| 1. Goldstein SR, Liu C, Safo MK, Nakagawa A, Zapol WM, Winkler JD.. (2018) Design, Synthesis, and Biological Evaluation of Allosteric Effectors That Enhance CO Release from Carboxyhemoglobin., 9 (7): [PMID:30034606] [10.1021/acsmedchemlett.8b00166] |
Source
Source(1):