| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216805
Max Phase: Preclinical
Molecular Formula: C35H33N3O4
Molecular Weight: 559.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Standard InChI: InChI=1S/C35H33N3O4/c1-22-16-23(2)18-27(17-22)33(39)37-31(19-24-12-14-26(15-13-24)25-8-4-3-5-9-25)34(40)38-32(35(41)42)20-28-21-36-30-11-7-6-10-29(28)30/h3-18,21,31-32,36H,19-20H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)/t31-,32+/m1/s1
Standard InChI Key: QXBHYFMHUVPGQA-ZWXJPIIXSA-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: 559.67 | Molecular Weight (Monoisotopic): 559.2471 | AlogP: 5.60 | #Rotatable Bonds: 10 |
| Polar Surface Area: 111.29 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: 6.64 | CX LogD: 3.43 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.18 | 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):