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ID: ALA3427179
Max Phase: Preclinical
Molecular Formula: C13H12N2O3S2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
ID: ALA3427179
Max Phase: Preclinical
Molecular Formula: C13H12N2O3S2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)SC(c2nc3ccc(O)cc3s2)=N[C@H]1C(=O)O
Standard InChI: InChI=1S/C13H12N2O3S2/c1-13(2)9(12(17)18)15-11(20-13)10-14-7-4-3-6(16)5-8(7)19-10/h3-5,9,16H,1-2H3,(H,17,18)/t9-/m0/s1
Standard InChI Key: XXZCJMWSTWCVLY-VIFPVBQESA-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: 308.38 | Molecular Weight (Monoisotopic): 308.0289 | AlogP: 2.73 | #Rotatable Bonds: 2 |
Polar Surface Area: 82.78 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 3.77 | CX Basic pKa: 1.13 | CX LogP: 2.89 | CX LogD: -0.40 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.89 | Np Likeness Score: -0.60 |
1. Rothweiler U, Eriksson J, Stensen W, Leeson F, Engh RA, Svendsen JS.. (2015) Luciferin and derivatives as a DYRK selective scaffold for the design of protein kinase inhibitors., 94 [PMID:25768698] [10.1016/j.ejmech.2015.02.035] |
Source(1):