| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4878836
Max Phase: Preclinical
Molecular Formula: C30H33N11O2
Molecular Weight: 579.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cnc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ncc(C#N)c(NC5COC5)n4)CC3)cn2)cn1
Standard InChI: InChI=1S/C30H33N11O2/c1-40-17-22(14-36-40)26-15-33-27(16-32-26)41(30(42)35-12-20-5-3-2-4-6-20)25-9-7-23(8-10-25)38-29-34-13-21(11-31)28(39-29)37-24-18-43-19-24/h2-6,13-17,23-25H,7-10,12,18-19H2,1H3,(H,35,42)(H2,34,37,38,39)/t23-,25-
Standard InChI Key: KZLJBHFCYPAPEL-ALOJWSFFSA-N
Associated Targets(Human)
CDK12/Cyclin K 892 Activities
A2780 11979 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: 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 |
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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: 579.67 | Molecular Weight (Monoisotopic): 579.2819 | AlogP: 3.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 158.80 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.40 | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.27 | Np Likeness Score: -1.67 |
References
| 1. (2019) Heterocyclic compound, |
Source
Source(1):