| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4449176
Max Phase: Preclinical
Molecular Formula: C23H24ClNO3
Molecular Weight: 397.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCc3cc(Cl)ccc31)CO2
Standard InChI: InChI=1S/C23H24ClNO3/c24-18-5-6-19-16(10-18)8-9-23(19)13-25(12-15-2-1-3-15)20-11-17(22(26)27)4-7-21(20)28-14-23/h4-7,10-11,15H,1-3,8-9,12-14H2,(H,26,27)/t23-/m0/s1
Standard InChI Key: YLXRDIJLTBHLLJ-QHCPKHFHSA-N
Associated Targets(Human)
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 397.90 | Molecular Weight (Monoisotopic): 397.1445 | AlogP: 4.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.77 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.15 | CX Basic pKa: 3.97 | CX LogP: 5.09 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: -0.21 |
References
| 1. Denis C, Sopková-de Oliveira Santos J, Bureau R, Voisin-Chiret AS.. (2020) Hot-Spots of Mcl-1 Protein., 63 (3): [PMID:31580668] [10.1021/acs.jmedchem.9b00983] |
| 2. Li K.. (2021) Interdiction at a protein-protein interface: MCL-1 inhibitors for oncology., 32 [PMID:33253879] [10.1016/j.bmcl.2020.127717] |
| 3. Hiesinger K, Dar'in D, Proschak E, Krasavin M.. (2021) Spirocyclic Scaffolds in Medicinal Chemistry., 64 (1.0): [PMID:33381970] [10.1021/acs.jmedchem.0c01473] |
| 4. Wan Y, Fang G, Chen H, Deng X, Tang Z.. (2021) Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation., 226 [PMID:34530384] [10.1016/j.ejmech.2021.113837] |
Source
Source(1):