| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281129
Max Phase: Preclinical
Molecular Formula: C21H22Cl2N4O2
Molecular Weight: 433.34
Associated Items:
Representations
Canonical SMILES: CN(C)[C@@H](CO)CNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C21H22Cl2N4O2/c1-26(2)18(13-28)12-24-21(29)19-11-20(14-3-5-15(22)6-4-14)27(25-19)17-9-7-16(23)8-10-17/h3-11,18,28H,12-13H2,1-2H3,(H,24,29)/t18-/m1/s1
Standard InChI Key: KMOADPAOVDGIGI-GOSISDBHSA-N
Associated Targets(Human)
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 705 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 433.34 | Molecular Weight (Monoisotopic): 432.1120 | AlogP: 3.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.21 | CX LogP: 3.68 | CX LogD: 2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.34 |
References
| 1. Nunettsu Asaba K, Okimura K, Adachi Y, Tokumaru K, Goto Y, Fujii S, Watanabe A, Sakai C, Sakurada E, Amikura K, Aoki T.. (2023) Discovery of orally bioavailable inhibitors of MALT1 with in vivo activity for psoriasis., 82 [PMID:36720321] [10.1016/j.bmcl.2023.129155] |
Source
Source(1):