ID: ALA4529955
Chembl Id: CHEMBL4529955
PubChem CID: 152815814
Max Phase: Preclinical
Molecular Formula: C26H35N7O3
Molecular Weight: 493.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C(=O)C2(N)CC2)CC3)nc1NC1CCOCC1
Standard InChI: InChI=1S/C26H35N7O3/c1-2-20-23(29-18-7-13-36-14-8-18)32-24(21(31-20)22(27)34)30-19-4-3-16-5-11-33(12-6-17(16)15-19)25(35)26(28)9-10-26/h3-4,15,18H,2,5-14,28H2,1H3,(H2,27,34)(H2,29,30,32)
Standard InChI Key: SSISROCLMRBSKK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: Unknown | 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 |
|---|
| Molecular Weight: 493.61 | Molecular Weight (Monoisotopic): 493.2801 | AlogP: 1.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 148.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 8.27 | CX LogP: 2.24 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: -0.74 |
| 1. Wang Y, Xing L, Ji Y, Ye J, Dai Y, Gu W, Ai J, Song Z.. (2019) Discovery of a potent tyrosine kinase AXL inhibitor bearing the 3-((2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)amino)pyrazine core., 29 (6): [PMID:30685094] [10.1016/j.bmcl.2019.01.018] |
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