| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4204732
Max Phase: Preclinical
Molecular Formula: C34H34N4O6
Molecular Weight: 594.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)N[C@H](Cc2ccc(-c3c(CO)noc3C)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Standard InChI: InChI=1S/C34H34N4O6/c1-19-12-20(2)14-24(13-19)32(40)36-28(15-22-8-10-23(11-9-22)31-21(3)44-38-30(31)18-39)33(41)37-29(34(42)43)16-25-17-35-27-7-5-4-6-26(25)27/h4-14,17,28-29,35,39H,15-16,18H2,1-3H3,(H,36,40)(H,37,41)(H,42,43)/t28-,29+/m1/s1
Standard InChI Key: QZAWEGAXTRSLTC-WDYNHAJCSA-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: 594.67 | Molecular Weight (Monoisotopic): 594.2478 | AlogP: 4.39 | #Rotatable Bonds: 11 |
| Polar Surface Area: 157.55 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.88 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 1.30 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.15 | Np Likeness Score: -0.45 |
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):