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ID: ALA3775393
PubChem CID: 127031435
Max Phase: Preclinical
Molecular Formula: C11H6N2OS3
Molecular Weight: 278.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
Standard InChI: InChI=1S/C11H6N2OS3/c14-10-9(17-11(15)13-10)4-6-1-2-7-8(3-6)16-5-12-7/h1-5H,(H,13,14,15)/b9-4-
Standard InChI Key: TWNKLQGDXMYCCB-WTKPLQERSA-N
Molfile:
RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 -6.2729 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2652 0.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5020 -1.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0380 -0.7567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 1.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9789 -2.1847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5274 2.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 7 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 10 15 2 0 11 12 2 0 6 13 1 0 5 6 2 0 3 16 2 0 1 17 2 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: 278.38 | Molecular Weight (Monoisotopic): 277.9642 | AlogP: 2.79 | #Rotatable Bonds: 1 |
Polar Surface Area: 41.99 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 4.93 | CX Basic pKa: 2.23 | CX LogP: 2.88 | CX LogD: 1.05 |
Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -2.06 |
1. Mariano M, Hartmann RW, Engel M.. (2016) Systematic diversification of benzylidene heterocycles yields novel inhibitor scaffolds selective for Dyrk1A, Clk1 and CK2., 112 [PMID:26896709] [10.1016/j.ejmech.2016.02.017] |
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