| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4073425
Max Phase: Preclinical
Molecular Formula: C15H12BrN3O3
Molecular Weight: 362.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C=O)c(OCc2cc(Br)cn3ccnc23)cn1
Standard InChI: InChI=1S/C15H12BrN3O3/c1-21-14-5-10(8-20)13(6-18-14)22-9-11-4-12(16)7-19-3-2-17-15(11)19/h2-8H,9H2,1H3
Standard InChI Key: MDMKMMYYLANXAU-UHFFFAOYSA-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: 362.18 | Molecular Weight (Monoisotopic): 361.0062 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.90 | CX LogP: 2.03 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -1.29 |
References
| 1. Metcalf B, Chuang C, Dufu K, Patel MP, Silva-Garcia A, Johnson C, Lu Q, Partridge JR, Patskovska L, Patskovsky Y, Almo SC, Jacobson MP, Hua L, Xu Q, Gwaltney SL, Yee C, Harris J, Morgan BP, James J, Xu D, Hutchaleelaha A, Paulvannan K, Oksenberg D, Li Z.. (2017) Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin., 8 (3): [PMID:28337324] [10.1021/acsmedchemlett.6b00491] |
Source
Source(1):