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ID: ALA2408734
Max Phase: Preclinical
Molecular Formula: C19H15N5O2S
Molecular Weight: 377.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nn(C)cc1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12
Standard InChI: InChI=1S/C19H15N5O2S/c1-24-8-13(19(23-24)25-2)12-6-22-18(20)17-11(12)5-15(26-17)14-9-27-16-7-21-4-3-10(14)16/h3-9H,1-2H3,(H2,20,22)
Standard InChI Key: ZINYHYQBLSXMQW-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
Serine/threonine-protein kinase Aurora-B 6805 Activities
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Mitogen-activated protein kinase kinase kinase 7 1167 Activities
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TAK1/TAB1 257 Activities
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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 |
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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: 377.43 | Molecular Weight (Monoisotopic): 377.0946 | AlogP: 4.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.99 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.34 | CX LogP: 2.42 | CX LogD: 2.41 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.89 |
References
| 1. Hornberger KR, Chen X, Crew AP, Kleinberg A, Ma L, Mulvihill MJ, Wang J, Wilde VL, Albertella M, Bittner M, Cooke A, Kadhim S, Kahler J, Maresca P, May E, Meyn P, Romashko D, Tokar B, Turton R.. (2013) Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: optimization of kinase selectivity and pharmacokinetics., 23 (16): [PMID:23856049] [10.1016/j.bmcl.2013.06.054] |
Source
Source(1):