Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5190402
Max Phase: Preclinical
Molecular Formula: C33H41N5
Molecular Weight: 507.73
Associated Items:
ID: ALA5190402
Max Phase: Preclinical
Molecular Formula: C33H41N5
Molecular Weight: 507.73
Associated Items:
Canonical SMILES: CN(C)CCCNCc1ccc2cc3c(ccc4nc5ccc(CNCCCN(C)C)cc5cc43)cc2c1
Standard InChI: InChI=1S/C33H41N5/c1-37(2)15-5-13-34-22-24-7-9-26-20-30-27(19-28(26)17-24)10-12-33-31(30)21-29-18-25(8-11-32(29)36-33)23-35-14-6-16-38(3)4/h7-12,17-21,34-35H,5-6,13-16,22-23H2,1-4H3
Standard InChI Key: SMDARYIOFSTRKL-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 507.73 | Molecular Weight (Monoisotopic): 507.3362 | AlogP: 5.78 | #Rotatable Bonds: 12 |
Polar Surface Area: 43.43 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 9.95 | CX LogP: 4.76 | CX LogD: -0.09 |
Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.13 | Np Likeness Score: -0.39 |
1. Xie Z, Hou S, Yang X, Duan Y, Han J, Wang Q, Liao C.. (2022) Lessons Learned from Past Cyclin-Dependent Kinase Drug Discovery Efforts., 65 (9.0): [PMID:35235745] [10.1021/acs.jmedchem.1c02190] |
Source(1):