| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3924679
Max Phase: Preclinical
Molecular Formula: C27H22ClN3O4
Molecular Weight: 487.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(-c5ccco5)nc43)cc2)cc(C)c1Cl
Standard InChI: InChI=1S/C27H22ClN3O4/c1-15-11-20(12-16(2)25(15)28)35-19-8-6-18(7-9-19)14-31-26-24(17(3)30-31)21(27(32)33)13-22(29-26)23-5-4-10-34-23/h4-13H,14H2,1-3H3,(H,32,33)
Standard InChI Key: LTAWGVCXLNOXJX-UHFFFAOYSA-N
Associated Targets(non-human)
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog 108 Activities
Apoptosis regulator Bcl-2 542 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bcl-2-like protein 1 598 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 487.94 | Molecular Weight (Monoisotopic): 487.1299 | AlogP: 6.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.38 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.51 | CX Basic pKa: 1.78 | CX LogP: 6.16 | CX LogD: 2.93 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: -1.47 |
References
| 1. (2016) Small molecule inhibitors of MCL-1 and uses thereof, |
Source
Source(1):