| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273946
Max Phase: Preclinical
Molecular Formula: C27H33N7O
Molecular Weight: 471.61
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)[C@H]2C[C@@H](CN3CCN(C)CC3)C2)cc1Nc1nccc(-c2cccnc2)n1
Standard InChI: InChI=1S/C27H33N7O/c1-19-5-6-23(30-26(35)22-14-20(15-22)18-34-12-10-33(2)11-13-34)16-25(19)32-27-29-9-7-24(31-27)21-4-3-8-28-17-21/h3-9,16-17,20,22H,10-15,18H2,1-2H3,(H,30,35)(H,29,31,32)/t20-,22+
Standard InChI Key: DSUHCRCPYFLDMP-GRGXKFILSA-N
Associated Targets(Human)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Molecule Features
| 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 |
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: 471.61 | Molecular Weight (Monoisotopic): 471.2747 | AlogP: 3.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 8.12 | CX LogP: 3.44 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -1.77 |
References
| 1. Subbaiah MAM, Meanwell NA.. (2021) Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design., 64 (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215] |
Source
Source(1):