| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3797955
Max Phase: Preclinical
Molecular Formula: C23H23ClN6O3
Molecular Weight: 466.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(C)c(Nc2nc(Cl)cn([C@H](COc3ccc(C#N)cn3)C3CC3)c2=O)cc1C
Standard InChI: InChI=1S/C23H23ClN6O3/c1-13-8-17(14(2)27-22(13)32-3)28-21-23(31)30(11-19(24)29-21)18(16-5-6-16)12-33-20-7-4-15(9-25)10-26-20/h4,7-8,10-11,16,18H,5-6,12H2,1-3H3,(H,28,29)/t18-/m1/s1
Standard InChI Key: BITICEVAOACCIQ-GOSISDBHSA-N
Associated Targets(non-human)
Corticotropin releasing factor receptor 1 741 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: 466.93 | Molecular Weight (Monoisotopic): 466.1520 | AlogP: 3.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.95 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.45 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.32 |
References
| 1. Ahuja VT, Hartz RA, Molski TF, Mattson GK, Lentz KA, Grace JE, Lodge NJ, Bronson JJ, Macor JE.. (2016) Synthesis and evaluation of carbamate and aryl ether substituted pyrazinones as corticotropin releasing factor-1 (CRF₁) receptor antagonists., 26 (9): [PMID:27020524] [10.1016/j.bmcl.2016.03.067] |
Source
Source(1):