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ID: ALA2407757
Max Phase: Preclinical
Molecular Formula: C24H22N6O2S
Molecular Weight: 458.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6cnsc56)cc34)cn2)CC1
Standard InChI: InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-17(6-8-29)30-13-16(10-27-30)20-12-26-24(25)22-19(20)9-21(32-22)18-4-2-3-15-11-28-33-23(15)18/h2-4,9-13,17H,5-8H2,1H3,(H2,25,26)
Standard InChI Key: HREDYOVSBYDONU-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Mitogen-activated protein kinase kinase kinase 7 1167 Activities
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TAK1/TAB1 257 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Liver 8163 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: 458.55 | Molecular Weight (Monoisotopic): 458.1525 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.46 | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -0.66 |
References
| 1. Hornberger KR, Berger DM, Crew AP, Dong H, Kleinberg A, Li AH, Medeiros MR, Mulvihill MJ, Siu K, Tarrant J, Wang J, Weng F, Wilde VL, Albertella M, Bittner M, Cooke A, Gray MJ, Maresca P, May E, Meyn P, Peick W, Romashko D, Tanowitz M, Tokar B.. (2013) Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1., 23 (16): [PMID:23850198] [10.1016/j.bmcl.2013.06.053] |
| 2. 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):