| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3894971
Max Phase: Preclinical
Molecular Formula: C29H23N3O3
Molecular Weight: 461.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(/C=C/c3ccccc3)cc(C(=O)O)c12
Standard InChI: InChI=1S/C29H23N3O3/c1-20-27-26(29(33)34)18-23(15-12-21-8-4-2-5-9-21)30-28(27)32(31-20)19-22-13-16-25(17-14-22)35-24-10-6-3-7-11-24/h2-18H,19H2,1H3,(H,33,34)/b15-12+
Standard InChI Key: GJQROVAAOLUDGL-NTCAYCPXSA-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 |
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Properties
| Molecular Weight: 461.52 | Molecular Weight (Monoisotopic): 461.1739 | AlogP: 6.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.24 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.52 | CX Basic pKa: 1.87 | CX LogP: 6.01 | CX LogD: 2.78 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: -0.93 |
References
| 1. (2016) Small molecule inhibitors of MCL-1 and uses thereof, |
Source
Source(1):