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ID: ALA4095226
Max Phase: Preclinical
Molecular Formula: C17H12FN5
Molecular Weight: 305.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nccc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)n1
Standard InChI: InChI=1S/C17H12FN5/c18-12-3-1-10(2-4-12)11-7-13-14(9-22-16(13)21-8-11)15-5-6-20-17(19)23-15/h1-9H,(H,21,22)(H2,19,20,23)
Standard InChI Key: GJYYBRPTBQFCBQ-UHFFFAOYSA-N
Associated Targets(Human)
CDK2/Cyclin A2 2260 Activities
CDK9/cyclin T1 2643 Activities
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HCT-116 91556 Activities
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SH-SY5Y 11521 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Insulin receptor-related protein 1535 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Serine/threonine-protein kinase MST4 1915 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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MDA-MB-231 73002 Activities
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MDA-MB-468 9477 Activities
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T47D 39041 Activities
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BT-549 31254 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Plasma 6361 Activities
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Mus musculus 284745 Activities
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Ehrlich 1318 Activities
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4T1 1737 Activities
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CDK2/CDK9 1 Activities
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CDK2/CDK4 1 Activities
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Cyclin-dependent kinase 9 2 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: 305.32 | Molecular Weight (Monoisotopic): 305.1077 | AlogP: 3.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 3.75 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.89 |
References
| 1. Singh U, Chashoo G, Khan SU, Mahajan P, Nargotra A, Mahajan G, Singh A, Sharma A, Mintoo MJ, Guru SK, Aruri H, Thatikonda T, Sahu P, Chibber P, Kumar V, Mir SA, Bharate SS, Madishetti S, Nandi U, Singh G, Mondhe DM, Bhushan S, Malik F, Mignani S, Vishwakarma RA, Singh PP.. (2017) Design of Novel 3-Pyrimidinylazaindole CDK2/9 Inhibitors with Potent In Vitro and In Vivo Antitumor Efficacy in a Triple-Negative Breast Cancer Model., 60 (23): [PMID:29144137] [10.1021/acs.jmedchem.7b00663] |
Source
Source(1):