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ID: ALA5077096
Max Phase: Preclinical
Molecular Formula: C17H21F2N7O
Molecular Weight: 377.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
Standard InChI: InChI=1S/C17H21F2N7O/c1-11-8-21-16(23-12-9-22-26(10-12)15(18)19)24-13(11)25-6-3-17(4-7-25)2-5-20-14(17)27/h8-10,15H,2-7H2,1H3,(H,20,27)(H,21,23,24)
Standard InChI Key: ROOUYRXCMOACDH-UHFFFAOYSA-N
Associated Targets(Human)
JAK1/TYK2 259 Activities
JAK3/JAK1 270 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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L02 4864 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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JAK1/JAK2/TYK2 47 Activities
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JAK2/TYK2 54 Activities
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JAK2/JAK1 79 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2E1 2174 Activities
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Cytochrome P450 3A4 53859 Activities
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HUVEC 11049 Activities
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Associated Targets(non-human)
H9c2 3506 Activities
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Mus musculus 284745 Activities
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Molecule Features
| 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 |
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: 377.40 | Molecular Weight (Monoisotopic): 377.1776 | AlogP: 2.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.27 | CX Basic pKa: 4.36 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -1.42 |
References
| 1. Yang T, Cui X, Tang M, Qi W, Zhu Z, Shi M, Yang L, Pei H, Zhang W, Xie L, Xu Y, Yang Z, Chen L.. (2022) Identification of a Novel 2,8-Diazaspiro[4.5]decan-1-one Derivative as a Potent and Selective Dual TYK2/JAK1 Inhibitor for the Treatment of Inflammatory Bowel Disease., 65 (4.0): [PMID:35113547] [10.1021/acs.jmedchem.1c01137] |
Source
Source(1):