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ID: ALA2425649
Max Phase: Preclinical
Molecular Formula: C21H25N7O2
Molecular Weight: 407.48
Molecule Type: Small molecule
Associated Items:
ID: ALA2425649
Max Phase: Preclinical
Molecular Formula: C21H25N7O2
Molecular Weight: 407.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCOCC1
Standard InChI: InChI=1S/C21H25N7O2/c29-20(27-11-13-30-14-12-27)15-5-7-16(8-6-15)23-21-22-10-9-19(24-21)28-18-4-2-1-3-17(18)25-26-28/h1-4,9-10,15-16H,5-8,11-14H2,(H,22,23,24)/t15-,16-
Standard InChI Key: UWYRBEMRLWEHSY-WKILWMFISA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 407.48 | Molecular Weight (Monoisotopic): 407.2070 | AlogP: 2.04 | #Rotatable Bonds: 4 |
Polar Surface Area: 98.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 4.92 | CX LogP: 2.35 | CX LogD: 2.35 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -2.05 |
1. Palmer WS, Alam M, Arzeno HB, Chang KC, Dunn JP, Goldstein DM, Gong L, Goyal B, Hermann JC, Hogg JH, Hsieh G, Jahangir A, Janson C, Jin S, Ursula Kammlott R, Kuglstatter A, Lukacs C, Michoud C, Niu L, Reuter DC, Shao A, Silva T, Trejo-Martin TA, Stein K, Tan YC, Tivitmahaisoon P, Tran P, Wagner P, Weller P, Wu SY.. (2013) Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead., 23 (5): [PMID:23352510] [10.1016/j.bmcl.2012.12.047] |
Source(1):