| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217072
Max Phase: Preclinical
Molecular Formula: C34H34N4O5
Molecular Weight: 578.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)N[C@H](Cc2ccc(-c3c(C)noc3C)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Standard InChI: InChI=1S/C34H34N4O5/c1-19-13-20(2)15-25(14-19)32(39)36-29(16-23-9-11-24(12-10-23)31-21(3)38-43-22(31)4)33(40)37-30(34(41)42)17-26-18-35-28-8-6-5-7-27(26)28/h5-15,18,29-30,35H,16-17H2,1-4H3,(H,36,39)(H,37,40)(H,41,42)/t29-,30+/m1/s1
Standard InChI Key: WKCRIQVZKIPGCP-IHLOFXLRSA-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: 578.67 | Molecular Weight (Monoisotopic): 578.2529 | AlogP: 5.21 | #Rotatable Bonds: 10 |
| Polar Surface Area: 137.32 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 1.42 | CX LogP: 5.34 | CX LogD: 2.12 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: -0.56 |
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):