| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4206421
Max Phase: Preclinical
Molecular Formula: C33H33N5O4
Molecular Weight: 563.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)N[C@H](Cc2ccc(-c3cnn(C)c3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Standard InChI: InChI=1S/C33H33N5O4/c1-20-12-21(2)14-24(13-20)31(39)36-29(15-22-8-10-23(11-9-22)26-18-35-38(3)19-26)32(40)37-30(33(41)42)16-25-17-34-28-7-5-4-6-27(25)28/h4-14,17-19,29-30,34H,15-16H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t29-,30+/m1/s1
Standard InChI Key: WJGTVAMREHVUSN-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: 563.66 | Molecular Weight (Monoisotopic): 563.2533 | AlogP: 4.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 129.11 | 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: 1.82 | CX LogP: 5.07 | CX LogD: 1.85 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -0.76 |
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):