| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3414933
Max Phase: Preclinical
Molecular Formula: C23H20FN5O3
Molecular Weight: 433.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cc(F)c3nnc([C@@H](C)c4ccc5ncc(OCCO)cc5c4)n3c2)on1
Standard InChI: InChI=1S/C23H20FN5O3/c1-13-7-21(32-28-13)17-10-19(24)23-27-26-22(29(23)12-17)14(2)15-3-4-20-16(8-15)9-18(11-25-20)31-6-5-30/h3-4,7-12,14,30H,5-6H2,1-2H3/t14-/m0/s1
Standard InChI Key: XMYBKLSKESPOAJ-AWEZNQCLSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Associated Targets(non-human)
Liver microsome 341 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Liver microsome 4459 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 433.44 | Molecular Weight (Monoisotopic): 433.1550 | AlogP: 3.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.57 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.90 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.45 |
References
| 1. Peterson EA, Teffera Y, Albrecht BK, Bauer D, Bellon SF, Boezio A, Boezio C, Broome MA, Choquette D, Copeland KW, Dussault I, Lewis R, Lin MH, Lohman J, Liu J, Potashman M, Rex K, Shimanovich R, Whittington DA, Vaida KR, Harmange JC.. (2015) Discovery of potent and selective 8-fluorotriazolopyridine c-Met inhibitors., 58 (5): [PMID:25699405] [10.1021/jm501913a] |
Source
Source(1):