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ID: ALA1095040
Max Phase: Preclinical
Molecular Formula: C17H16ClN3O
Molecular Weight: 313.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
Standard InChI: InChI=1S/C17H16ClN3O/c1-2-6-16(22)19-17-13-9-12(11-7-4-3-5-8-11)14(18)10-15(13)20-21-17/h3-5,7-10H,2,6H2,1H3,(H2,19,20,21,22)
Standard InChI Key: WGVVIVGNBSSANI-UHFFFAOYSA-N
Associated Targets(Human)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
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PAK3 Tchem Serine/threonine-protein kinase PAK 3 (1514 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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PRKCA Tchem Protein kinase C alpha (5923 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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CSNK2B Tbio Casein kinase 2 (358 Activities)
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ZAP70 Tchem Tyrosine-protein kinase ZAP-70 (2189 Activities)
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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
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CDK4 Tclin Cyclin-dependent kinase 4 (2749 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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Caco-2 (12174 Activities)
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ALB Tchem Serum albumin (2651 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
Mapt Microtubule-associated protein tau (6 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: 313.79 | Molecular Weight (Monoisotopic): 313.0982 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.11 | CX Basic pKa: 0.73 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.14 |
References
| 1. Lesuisse D, Dutruc-Rosset G, Tiraboschi G, Dreyer MK, Maignan S, Chevalier A, Halley F, Bertrand P, Burgevin MC, Quarteronet D, Rooney T.. (2010) Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2., 20 (6): [PMID:20167481] [10.1016/j.bmcl.2010.01.114] |
| 2. Lesuisse D, Tiraboschi G, Krick A, Abecassis PY, Dutruc-Rosset G, Babin D, Halley F, Châtreau F, Lachaud S, Chevalier A, Quarteronet D, Burgevin MC, Amara C, Bertrand P, Rooney T.. (2010) Design of potent and selective GSK3beta inhibitors with acceptable safety profile and pharmacokinetics., 20 (7): [PMID:20189807] [10.1016/j.bmcl.2010.01.132] |
Source
Source(1):