| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986831
Max Phase: Preclinical
Molecular Formula: C31H40Cl2N4O4
Molecular Weight: 603.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2CCC(C(=O)O)CC2)C1=O)c1ccccc1
Standard InChI: InChI=1S/C31H40Cl2N4O4/c1-2-21(22-6-4-3-5-7-22)20-37-17-12-25(19-34-29(38)24-8-9-26(32)27(33)18-24)35-28(30(37)39)13-16-36-14-10-23(11-15-36)31(40)41/h3-9,18,21,23,25,28,35H,2,10-17,19-20H2,1H3,(H,34,38)(H,40,41)/t21-,25-,28-/m1/s1
Standard InChI Key: LBTPHRXHXMLVPM-LFGPKHSOSA-N
Associated Targets(Human)
Melanocortin receptor 5 4283 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: 603.59 | Molecular Weight (Monoisotopic): 602.2427 | AlogP: 4.66 | #Rotatable Bonds: 11 |
| Polar Surface Area: 101.98 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.71 | CX Basic pKa: 9.20 | CX LogP: 1.40 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.35 | Np Likeness Score: -0.63 |
References
| 1. (2016) Methods of modulating the activity of the MC5 receptor and treatment of conditions related to this receptor, |
Source
Source(1):