ID: ALA65078
Chembl Id: CHEMBL65078
PubChem CID: 11774042
Max Phase: Preclinical
Molecular Formula: C21H24Cl2N4
Molecular Weight: 403.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
Standard InChI: InChI=1S/C21H24Cl2N4/c1-4-9-26(12-15-5-6-15)19-10-13(2)24-21-20(14(3)25-27(19)21)17-8-7-16(22)11-18(17)23/h7-8,10-11,15H,4-6,9,12H2,1-3H3
Standard InChI Key: MOFYZEYIRXKTQI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 403.36 | Molecular Weight (Monoisotopic): 402.1378 | AlogP: 5.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 33.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.09 | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.67 |
| 1. Wustrow DJ, Capiris T, Rubin R, Knobelsdorf JA, Akunne H, Davis MD, MacKenzie R, Pugsley TA, Zoski KT, Heffner TG, Wise LD.. (1998) Pyrazolo[1,5-a]pyrimidine CRF-1 receptor antagonists., 8 (16): [PMID:9873487] [10.1016/s0960-894x(98)00372-2] |
| 2. Chen C, Wilcoxen KM, Huang CQ, McCarthy JR, Chen T, Grigoriadis DE.. (2004) Optimization of 3-phenylpyrazolo[1,5-a]pyrimidines as potent corticotropin-releasing factor-1 antagonists with adequate lipophilicity and water solubility., 14 (14): [PMID:15203140] [10.1016/j.bmcl.2004.05.019] |
| 3. Chen C, Wilcoxen KM, Huang CQ, Xie YF, McCarthy JR, Webb TR, Zhu YF, Saunders J, Liu XJ, Chen TK, Bozigian H, Grigoriadis DE.. (2004) Design of 2,5-dimethyl-3-(6-dimethyl-4-methylpyridin-3-yl)-7-dipropylaminopyrazolo[1,5-a]pyrimidine (NBI 30775/R121919) and structure--activity relationships of a series of potent and orally active corticotropin-releasing factor receptor antagonists., 47 (18): [PMID:15341493] [10.1021/jm040058e] |
| 4. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R.. (2022) Structural modification aimed for improving solubility of lead compounds in early phase drug discovery., 56 [PMID:35033884] [10.1016/j.bmc.2022.116614] |
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