| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3940204
Max Phase: Preclinical
Molecular Formula: C29H21N3O4
Molecular Weight: 475.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(Cc2ccc(Oc3cccc4ccccc34)cc2)c2nc(-c3ccco3)cc(C(=O)O)c12
Standard InChI: InChI=1S/C29H21N3O4/c1-18-27-23(29(33)34)16-24(26-10-5-15-35-26)30-28(27)32(31-18)17-19-11-13-21(14-12-19)36-25-9-4-7-20-6-2-3-8-22(20)25/h2-16H,17H2,1H3,(H,33,34)
Standard InChI Key: MFKDCHRPNIENCR-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 475.50 | Molecular Weight (Monoisotopic): 475.1532 | AlogP: 6.69 | #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: 5.52 | CX LogD: 2.29 |
| Aromatic Rings: 6 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.38 |
References
| 1. (2016) Small molecule inhibitors of MCL-1 and uses thereof, |
Source
Source(1):