| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287588
Max Phase: Preclinical
Molecular Formula: C29H37N7O
Molecular Weight: 499.66
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)[C@H]2CC[C@H](CN3CCN(C)CC3)CC2)cc1Nc1nccc(-c2cccnc2)n1
Standard InChI: InChI=1S/C29H37N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-5,10-13,18-19,22-23H,6-9,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/t22-,23-
Standard InChI Key: CPJLXVQIKQTRAU-YHBQERECSA-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: 499.66 | Molecular Weight (Monoisotopic): 499.3060 | AlogP: 4.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.28 | Molecular Species: BASE | 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: 8.96 | CX LogP: 4.33 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.49 | Np Likeness Score: -1.83 |
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):