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ID: ALA213618
Max Phase: Preclinical
Molecular Formula: C19H19Cl2N5OS
Molecular Weight: 436.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1
Standard InChI: InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
Standard InChI Key: HHOVRZGUSBMKKU-ZDUSSCGKSA-N
Associated Targets(Human)
Serine/threonine-protein kinase AKT 245 Activities
cAMP-dependent protein kinase (PKA) 929 Activities
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DOV13 5 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Glycogen synthase kinase-3 736 Activities
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MAP kinase ERK1 4725 Activities
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CaM kinase II alpha 1938 Activities
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Protein kinase C alpha 5923 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Stem cell growth factor receptor 10667 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase AKT 9192 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
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Properties
| Molecular Weight: 436.37 | Molecular Weight (Monoisotopic): 435.0687 | AlogP: 3.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.93 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.02 | CX LogP: 3.70 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.25 |
References
| 1. Lin X, Murray JM, Rico AC, Wang MX, Chu DT, Zhou Y, Del Rosario M, Kaufman S, Ma S, Fang E, Crawford K, Jefferson AB.. (2006) Discovery of 2-pyrimidyl-5-amidothiophenes as potent inhibitors for AKT: synthesis and SAR studies., 16 (16): [PMID:16765046] [10.1016/j.bmcl.2006.05.092] |
Source
Source(1):