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ID: ALA1644616
Cas Number: 117080-39-4
PubChem CID: 3659633
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
Molfile:
RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 -5.1223 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4104 1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 1.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 0.1113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 -0.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 -0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 -0.1611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 -1.2633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 1.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 2.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 2.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 1.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 2 3 1 0 5 6 1 0 3 6 2 0 6 7 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 11 1 0 8 11 1 0 1 2 2 0 12 16 2 0 7 8 2 0 15 17 1 0 5 4 2 0 17 18 2 0 8 9 1 0 18 19 1 0 4 1 1 0 19 20 2 0 9 10 2 0 20 21 1 0 10 5 1 0 21 22 2 0 22 17 1 0 M END
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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 |
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: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
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 |
1. Probst GD, Bowers S, Sealy JM, Truong AP, Hom RK, Galemmo RA, Konradi AW, Sham HL, Quincy DA, Pan H, Yao N, Lin M, Tóth G, Artis DR, Zmolek W, Wong K, Qin A, Lorentzen C, Nakamura DF, Quinn KP, Sauer JM, Powell K, Ruslim L, Wright S, Chereau D, Ren Z, Anderson JP, Bard F, Yednock TA, Griswold-Prenner I.. (2011) Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration., 21 (1): [PMID:21112785] [10.1016/j.bmcl.2010.11.010] |
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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