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ID: ALA215803
Max Phase: Preclinical
Molecular Formula: C22H21N5O3
Molecular Weight: 403.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2
Standard InChI: InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,29H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1
Standard InChI Key: PAXKGQZKOJPPEG-OLZOCXBDSA-N
Associated Targets(Human)
Cyclin-dependent kinase 4 2749 Activities
T98G 1524 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 6 1724 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase ABL2 1851 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase receptor UFO 3469 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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CaM kinase IV 2116 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase ERK1 4725 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Dual specificity mitogen-activated protein kinase kinase 4 1051 Activities
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Dual specificity mitogen-activated protein kinase kinase 7 1145 Activities
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Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
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Ribosomal protein S6 kinase (P70S6K) 90 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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cAMP-dependent protein kinase (PKA) 929 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase C beta 4071 Activities
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Protein kinase C gamma 2471 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Protein kinase C delta 2953 Activities
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Protein kinase C epsilon 1520 Activities
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Protein kinase C iota 2821 Activities
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Protein kinase C eta 1863 Activities
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Protein kinase C mu 1904 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Protein kinase N2 1991 Activities
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Rho-associated protein kinase 2 6206 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase p38 gamma 2776 Activities
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MAP kinase p38 beta 2785 Activities
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MAP kinase p38 delta 2605 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Tyrosine-protein kinase ZAP-70 2189 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 |
|---|
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: 403.44 | Molecular Weight (Monoisotopic): 403.1644 | AlogP: 2.91 | #Rotatable Bonds: 0 |
| Polar Surface Area: 96.53 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.39 | CX Basic pKa: 8.31 | CX LogP: 2.41 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -0.11 |
References
| 1. Kawanishi N, Sugimoto T, Shibata J, Nakamura K, Masutani K, Ikuta M, Hirai H.. (2006) Structure-based drug design of a highly potent CDK1,2,4,6 inhibitor with novel macrocyclic quinoxalin-2-one structure., 16 (19): [PMID:16876403] [10.1016/j.bmcl.2006.07.026] |
| 2. Marsault E, Peterson ML.. (2011) Macrocycles are great cycles: applications, opportunities, and challenges of synthetic macrocycles in drug discovery., 54 (7): [PMID:21381769] [10.1021/jm1012374] |
Source
Source(1):