| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4212494
Max Phase: Preclinical
Molecular Formula: C33H31N5O4
Molecular Weight: 561.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)N[C@H](Cc2ccc(-c3cncnc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Standard InChI: InChI=1S/C33H31N5O4/c1-20-11-21(2)13-24(12-20)31(39)37-29(14-22-7-9-23(10-8-22)26-16-34-19-35-17-26)32(40)38-30(33(41)42)15-25-18-36-28-6-4-3-5-27(25)28/h3-13,16-19,29-30,36H,14-15H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)/t29-,30+/m1/s1
Standard InChI Key: XTHSLRLWDCOLDF-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: 561.64 | Molecular Weight (Monoisotopic): 561.2376 | AlogP: 4.39 | #Rotatable Bonds: 10 |
| Polar Surface Area: 137.07 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.89 | CX Basic pKa: 2.25 | CX LogP: 4.72 | CX LogD: 1.50 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -0.49 |
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):