ID: ALA4461504
Chembl Id: CHEMBL4461504
PubChem CID: 155528494
Max Phase: Preclinical
Molecular Formula: C30H35BrN2O
Molecular Weight: 519.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(CN2CCC(Cc3ccc(C(=O)N[C@H](C)c4ccc(Br)cc4)cc3)CC2)c(C)c1
Standard InChI: InChI=1S/C30H35BrN2O/c1-21-4-7-28(22(2)18-21)20-33-16-14-25(15-17-33)19-24-5-8-27(9-6-24)30(34)32-23(3)26-10-12-29(31)13-11-26/h4-13,18,23,25H,14-17,19-20H2,1-3H3,(H,32,34)/t23-/m1/s1
Standard InChI Key: QZFFLEUBNCIPAZ-HSZRJFAPSA-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: Unknown | 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: 519.53 | Molecular Weight (Monoisotopic): 518.1933 | AlogP: 7.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.43 | CX LogP: 7.64 | CX LogD: 5.63 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.19 |
| 1. 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] |
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