ID: ALA3656978
Chembl Id: CHEMBL3656978
PubChem CID: 86766958
Max Phase: Preclinical
Molecular Formula: C28H27ClN8O3
Molecular Weight: 559.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
Standard InChI: InChI=1S/C28H27ClN8O3/c1-15(2)36-23-21(32-24(36)19-13-31-28(34(3)4)33-25(19)40-6)27(39)37(20-11-18(29)14-35(5)26(20)38)22(23)17-9-7-16(12-30)8-10-17/h7-11,13-15,22H,1-6H3/t22-/m0/s1
Standard InChI Key: YNFVSWHRMQTJHZ-QFIPXVFZSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 559.03 | Molecular Weight (Monoisotopic): 558.1895 | AlogP: 3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.17 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 3.77 | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -1.15 |
| 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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