| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4211954
Max Phase: Preclinical
Molecular Formula: C34H32N4O7
Molecular Weight: 608.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)cc(C(=O)N[C@H](Cc2ccc(-c3c(C(=O)O)noc3C)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
Standard InChI: InChI=1S/C34H32N4O7/c1-18-12-19(2)14-23(13-18)31(39)36-27(15-21-8-10-22(11-9-21)29-20(3)45-38-30(29)34(43)44)32(40)37-28(33(41)42)16-24-17-35-26-7-5-4-6-25(24)26/h4-14,17,27-28,35H,15-16H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)(H,43,44)/t27-,28+/m1/s1
Standard InChI Key: CSIHOPHJBWRRMH-IZLXSDGUSA-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: 608.65 | Molecular Weight (Monoisotopic): 608.2271 | AlogP: 4.60 | #Rotatable Bonds: 11 |
| Polar Surface Area: 174.62 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.57 | CX Basic pKa: | CX LogP: 5.25 | CX LogD: -1.21 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.14 | Np Likeness Score: -0.50 |
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):