| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4205108
Max Phase: Preclinical
Molecular Formula: C33H31N3O5
Molecular Weight: 549.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)N[C@H](Cc2ccc(-c3ccco3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Standard InChI: InChI=1S/C33H31N3O5/c1-20-14-21(2)16-24(15-20)31(37)35-28(17-22-9-11-23(12-10-22)30-8-5-13-41-30)32(38)36-29(33(39)40)18-25-19-34-27-7-4-3-6-26(25)27/h3-16,19,28-29,34H,17-18H2,1-2H3,(H,35,37)(H,36,38)(H,39,40)/t28-,29+/m1/s1
Standard InChI Key: MASFZECLNXYTSZ-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: 549.63 | Molecular Weight (Monoisotopic): 549.2264 | AlogP: 5.20 | #Rotatable Bonds: 10 |
| Polar Surface Area: 124.43 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.86 | CX Basic pKa: | CX LogP: 5.70 | CX LogD: 2.47 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: -0.48 |
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):