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ID: ALA1644616
Max Phase: Preclinical
Molecular Formula: C17H12N4S
Molecular Weight: 304.38
Molecule Type: Small molecule
Associated Items:
ID: ALA1644616
Max Phase: Preclinical
Molecular Formula: C17H12N4S
Molecular Weight: 304.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=c1[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
Standard InChI: InChI=1S/C17H12N4S/c22-17-20-19-16(13-7-9-18-10-8-13)21(17)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H,20,22)
Standard InChI Key: WGSPDZRJWDJTFY-UHFFFAOYSA-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: 304.38 | Molecular Weight (Monoisotopic): 304.0783 | AlogP: 4.15 | #Rotatable Bonds: 2 |
Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.21 | CX Basic pKa: 2.90 | CX LogP: 3.84 | CX LogD: 3.48 |
Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -1.70 |
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2. Neitz RJ, Konradi AW, Sham HL, Zmolek W, Wong K, Qin A, Lorentzen C, Nakamura D, Quinn KP, Sauer JM, Powell K, Ruslim L, Chereau D, Ren Z, Anderson J, Bard F, Yednock TA, Griswold-Prenner I.. (2011) Highly selective c-Jun N-terminal kinase (JNK) 3 inhibitors with in vitro CNS-like pharmacokinetic properties II. Central core replacement., 21 (12): [PMID:21570836] [10.1016/j.bmcl.2011.04.074] |
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