| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3321807
Max Phase: Preclinical
Molecular Formula: C17H13N5O2
Molecular Weight: 319.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12
Standard InChI: InChI=1S/C17H13N5O2/c18-15-13(16(19)24)14-17(21-12-7-2-1-6-11(12)20-14)22(15)9-4-3-5-10(23)8-9/h1-8,23H,18H2,(H2,19,24)
Standard InChI Key: WZMDHRTURUZPDL-UHFFFAOYSA-N
Associated Targets(Human)
Ephrin type-A receptor 3 1582 Activities
Ephrin type-B receptor 4 3198 Activities
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Tyrosine- and threonine-specific cdc2-inhibitory kinase 954 Activities
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Serine/threonine-protein kinase WEE1 1772 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 319.32 | Molecular Weight (Monoisotopic): 319.1069 | AlogP: 1.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 120.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 1.00 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -1.06 |
References
| 1. Unzue A, Dong J, Lafleur K, Zhao H, Frugier E, Caflisch A, Nevado C.. (2014) Pyrrolo[3,2-b]quinoxaline derivatives as types I1/2 and II Eph tyrosine kinase inhibitors: structure-based design, synthesis, and in vivo validation., 57 (15): [PMID:25076195] [10.1021/jm5009242] |
| 2. Szychowski J, Papp R, Dietrich E, Liu B, Vallée F, Leclaire ME, Fourtounis J, Martino G, Perryman AL, Pau V, Yin SY, Mader P, Roulston A, Truchon JF, Marshall CG, Diallo M, Duffy NM, Stocco R, Godbout C, Bonneau-Fortin A, Kryczka R, Bhaskaran V, Mao D, Orlicky S, Beaulieu P, Turcotte P, Kurinov I, Sicheri F, Mamane Y, Gallant M, Black WC.. (2022) Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306., 65 (15.0): [PMID:35880755] [10.1021/acs.jmedchem.2c00552] |
Source
Source(1):