| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271953
Max Phase: Preclinical
Molecular Formula: C26H31N7O
Molecular Weight: 457.58
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)[C@H]2C[C@@H]2CN2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1
Standard InChI: InChI=1S/C26H31N7O/c1-18-5-6-21(29-25(34)22-14-20(22)17-33-12-10-32(2)11-13-33)15-24(18)31-26-28-9-7-23(30-26)19-4-3-8-27-16-19/h3-9,15-16,20,22H,10-14,17H2,1-2H3,(H,29,34)(H,28,30,31)/t20-,22+/m1/s1
Standard InChI Key: FPTFYJNFMAFZBH-IRLDBZIGSA-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: 457.58 | Molecular Weight (Monoisotopic): 457.2590 | AlogP: 3.41 | #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: 8.22 | CX LogP: 3.00 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -1.63 |
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):