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ID: ALA4065204
Max Phase: Preclinical
Molecular Formula: C25H21N5O2
Molecular Weight: 423.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(Nc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2cc1OC
Standard InChI: InChI=1S/C25H21N5O2/c1-31-22-13-19-20(14-23(22)32-2)26-16-27-25(19)28-24-15-21(17-9-5-3-6-10-17)30(29-24)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,26,27,28,29)
Standard InChI Key: RPCSWMNAMGPZSE-UHFFFAOYSA-N
Associated Targets(Human)
CDK9/cyclin T1 2643 Activities
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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CDK2/Cyclin A2 2260 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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MDA-MB-231 73002 Activities
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MDA-MB-468 9477 Activities
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BT-20 503 Activities
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MCF7 126967 Activities
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ZR-75-1 953 Activities
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ZR-75-30 202 Activities
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MIA PaCa-2 5949 Activities
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PANC-1 6144 Activities
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A549 127892 Activities
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HCT-15 51914 Activities
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DU-145 51482 Activities
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HEK293 82097 Activities
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Associated Targets(non-human)
Dual specificity protein kinase CLK1 404 Activities
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Glycogen synthase kinase-3 925 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: 423.48 | Molecular Weight (Monoisotopic): 423.1695 | AlogP: 5.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 4.27 | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.85 |
References
| 1. Karthikeyan C, Jharia P, Waiker DK, Nusbaum AC, Amawi H, Kirwen EM, Christman R, Arudra SKC, Meijer L, Tiwari AK, Trivedi P.. (2017) N-(1H-Pyrazol-3-yl)quinazolin-4-amines as a novel class of casein kinase 1δ/ε inhibitors: Synthesis, biological evaluation and molecular modeling studies., 27 (12): [PMID:28487075] [10.1016/j.bmcl.2017.04.080] |
Source
Source(1):