ID: ALA3657129
Chembl Id: CHEMBL3657129
Cas Number: 1448867-40-0
PubChem CID: 78146999
Max Phase: Preclinical
Molecular Formula: C26H24Cl2N6O4
Molecular Weight: 555.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1
Standard InChI: InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3
Standard InChI Key: AGBSXNCBIWWLHD-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: 555.42 | Molecular Weight (Monoisotopic): 554.1236 | AlogP: 4.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.37 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.77 | CX Basic pKa: 2.52 | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: -0.92 |
| 1. (2014) Substituted pyrrolo[3,4-D]imidazoles for the treatment of MDM2/4 mediated diseases, |
| 2. Zhang S, Lou J, Li Y, Zhou F, Yan Z, Lyu X, Zhao Y.. (2021) Recent Progress and Clinical Development of Inhibitors that Block MDM4/p53 Protein-Protein Interactions., 64 (15.0): [PMID:34286973] [10.1021/acs.jmedchem.1c00940] |
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