ID: ALA363414
Chembl Id: CHEMBL363414
PubChem CID: 9802053
Max Phase: Preclinical
Molecular Formula: C22H26Cl2N4
Molecular Weight: 417.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(CCC)N1CCc2nn(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23
Standard InChI: InChI=1S/C22H26Cl2N4/c1-4-6-16(7-5-2)27-11-10-18-21-20(27)12-14(3)25-22(21)28(26-18)19-9-8-15(23)13-17(19)24/h8-9,12-13,16H,4-7,10-11H2,1-3H3
Standard InChI Key: HJLNASIDHYJLFM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Small molecule | 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: 417.38 | Molecular Weight (Monoisotopic): 416.1535 | AlogP: 6.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 33.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.08 | CX LogP: 6.45 | CX LogD: 6.45 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.37 |
| 1. Dyck B, Grigoriadis DE, Gross RS, Guo Z, Haddach M, Marinkovic D, McCarthy JR, Moorjani M, Regan CF, Saunders J, Schwaebe MK, Szabo T, Williams JP, Zhang X, Bozigian H, Chen TK.. (2005) Potent, orally active corticotropin-releasing factor receptor-1 antagonists containing a tricyclic pyrrolopyridine or pyrazolopyridine core., 48 (12): [PMID:15943483] [10.1021/jm050070m] |
Source(1):
