| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4202611
Max Phase: Preclinical
Molecular Formula: C29H29N3O4
Molecular Weight: 483.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Standard InChI: InChI=1S/C29H29N3O4/c1-18-12-19(2)14-21(13-18)27(33)31-25(15-20-8-4-3-5-9-20)28(34)32-26(29(35)36)16-22-17-30-24-11-7-6-10-23(22)24/h3-14,17,25-26,30H,15-16H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/t25-,26+/m1/s1
Standard InChI Key: DZTJWHJXSVQTNZ-FTJBHMTQSA-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: 483.57 | Molecular Weight (Monoisotopic): 483.2158 | AlogP: 3.94 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.29 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.87 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 1.77 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -0.31 |
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):