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ID: ALA4070204
Max Phase: Preclinical
Molecular Formula: C13H13N5O3
Molecular Weight: 287.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(Nc3cc(O)[nH]n3)c2cc1OC
Standard InChI: InChI=1S/C13H13N5O3/c1-20-9-3-7-8(4-10(9)21-2)14-6-15-13(7)16-11-5-12(19)18-17-11/h3-6H,1-2H3,(H3,14,15,16,17,18,19)
Standard InChI Key: IDAIFIZBEJFFJM-UHFFFAOYSA-N
Associated Targets(Human)
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
CDK9/cyclin T1 2643 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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CDK2/Cyclin A2 2260 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
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Properties
| Molecular Weight: 287.28 | Molecular Weight (Monoisotopic): 287.1018 | AlogP: 1.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.18 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: 2.75 | CX LogP: 0.65 | CX LogD: 0.14 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -0.70 |
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):