| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4225039
Max Phase: Preclinical
Molecular Formula: C21H21ClF5N5O
Molecular Weight: 489.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(C)c(N2CCCn3c2nc2c(Cl)ccc(C(OC(F)F)C(F)(F)F)c23)c(C)n1
Standard InChI: InChI=1S/C21H21ClF5N5O/c1-4-14-28-10(2)16(11(3)29-14)31-8-5-9-32-17-12(18(21(25,26)27)33-19(23)24)6-7-13(22)15(17)30-20(31)32/h6-7,18-19H,4-5,8-9H2,1-3H3
Standard InChI Key: BVFHZVLYHNWSJG-UHFFFAOYSA-N
Associated Targets(Human)
CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 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: 489.88 | Molecular Weight (Monoisotopic): 489.1355 | AlogP: 6.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.51 | CX LogP: 5.48 | CX LogD: 5.48 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.33 |
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):