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ID: ALA4463436
Max Phase: Preclinical
Molecular Formula: C23H24N8O
Molecular Weight: 428.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nccc(Nc2cc(NC3CCN(c4ccc(C#N)cc4)CC3)c(C(N)=O)cn2)n1
Standard InChI: InChI=1S/C23H24N8O/c1-15-26-9-6-21(28-15)30-22-12-20(19(14-27-22)23(25)32)29-17-7-10-31(11-8-17)18-4-2-16(13-24)3-5-18/h2-6,9,12,14,17H,7-8,10-11H2,1H3,(H2,25,32)(H2,26,27,28,29,30)
Standard InChI Key: DIAXGSXBDZNLPK-UHFFFAOYSA-N
Associated Targets(Human)
JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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MAP3K9 Tchem Mitogen-activated protein kinase kinase kinase 9 (945 Activities)
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CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
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RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
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MAP3K1 Tchem Mitogen-activated protein kinase kinase kinase 1 (590 Activities)
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CAMK2A Tchem CaM kinase II alpha (1938 Activities)
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ZAP70 Tchem Tyrosine-protein kinase ZAP-70 (2189 Activities)
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BMPR1A Tchem Bone morphogenetic protein receptor type-1A (678 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)
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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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AURKC Tchem Serine/threonine-protein kinase Aurora-C (1780 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 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: 428.50 | Molecular Weight (Monoisotopic): 428.2073 | AlogP: 2.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 6.58 | CX LogP: 2.74 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -1.67 |
References
| 1. Nakajima Y, Aoyama N, Takahashi F, Sasaki H, Hatanaka K, Moritomo A, Inami M, Ito M, Nakamura K, Nakamori F, Inoue T, Shirakami S.. (2016) Design, synthesis, and evaluation of 4,6-diaminonicotinamide derivatives as novel and potent immunomodulators targeting JAK3., 24 (19): [PMID:27544589] [10.1016/j.bmc.2016.08.007] |
Source
Source(1):