ID: ALA550545
Chembl Id: CHEMBL550545
PubChem CID: 12020151
Max Phase: Preclinical
Molecular Formula: C29H31BrN2O3
Molecular Weight: 535.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C29H31BrN2O3/c1-20(24-7-9-26(30)10-8-24)31-29(33)25-5-2-21(3-6-25)16-22-12-14-32(15-13-22)18-23-4-11-27-28(17-23)35-19-34-27/h2-11,17,20,22H,12-16,18-19H2,1H3,(H,31,33)/t20-/m1/s1
Standard InChI Key: QVDYYHWURXSNHW-HXUWFJFHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 535.48 | Molecular Weight (Monoisotopic): 534.1518 | AlogP: 6.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.39 | CX LogP: 6.24 | CX LogD: 5.21 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.92 |
| 1. Abu-Hammad A, Zalloum WA, Zalloum H, Abu-Sheikha G, Taha MO.. (2009) Homology modeling of MCH1 receptor and validation by docking/scoring and protein-aligned CoMFA., 44 (6): [PMID:19250717] [10.1016/j.ejmech.2009.01.031] |
| 2. Helal MA, Chittiboyina AG, Avery MA.. (2019) Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening., 29 (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741] |
Source(1):
