| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4225709
Max Phase: Preclinical
Molecular Formula: C20H19ClF5N5O2
Molecular Weight: 491.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(C)c(N2CCCn3c2nc2c(Cl)ccc([C@@H](OC(F)F)C(F)(F)F)c23)c(C)n1
Standard InChI: InChI=1S/C20H19ClF5N5O2/c1-9-14(10(2)28-18(27-9)32-3)30-7-4-8-31-15-11(16(20(24,25)26)33-17(22)23)5-6-12(21)13(15)29-19(30)31/h5-6,16-17H,4,7-8H2,1-3H3/t16-/m1/s1
Standard InChI Key: SJCKNNGKORXNRE-MRXNPFEDSA-N
Associated Targets(Human)
CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)
CRHR2 Tchem Corticotropin releasing factor receptor 2 (399 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 491.85 | Molecular Weight (Monoisotopic): 491.1147 | AlogP: 5.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.36 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.18 |
References
| 1. Kojima T, Mochizuki M, Takai T, Hoashi Y, Morimoto S, Seto M, Nakamura M, Kobayashi K, Sako Y, Tanaka M, Kanzaki N, Kosugi Y, Yano T, Aso K.. (2018) Discovery of 1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazoles as novel class of corticotropin releasing factor 1 receptor antagonists., 26 (9): [PMID:29459145] [10.1016/j.bmc.2018.01.020] |
Source
Source(1):