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ID: ALA3618301
Max Phase: Preclinical
Molecular Formula: C16H16N4OS
Molecular Weight: 312.40
Molecule Type: Small molecule
Associated Items:
ID: ALA3618301
Max Phase: Preclinical
Molecular Formula: C16H16N4OS
Molecular Weight: 312.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1nc(Nc2nc3ccccc3s2)nc(C)c1C(C)=O
Standard InChI: InChI=1S/C16H16N4OS/c1-4-11-14(10(3)21)9(2)17-15(18-11)20-16-19-12-7-5-6-8-13(12)22-16/h5-8H,4H2,1-3H3,(H,17,18,19,20)
Standard InChI Key: ZCHKNSORJMZOON-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: 312.40 | Molecular Weight (Monoisotopic): 312.1045 | AlogP: 3.90 | #Rotatable Bonds: 4 |
Polar Surface Area: 67.77 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 5.73 | CX Basic pKa: 0.59 | CX LogP: 3.51 | CX LogD: 2.17 |
Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.88 |
1. Chikhale R, Thorat S, Pant A, Jadhav A, Thatipamula KC, Bansode R, Bhargavi G, Karodia N, Rajasekharan MV, Paradkar A, Khedekar P.. (2015) Design, synthesis and pharmacological evaluation of pyrimidobenzothiazole-3-carboxylate derivatives as selective L-type calcium channel blockers., 23 (20): [PMID:26385444] [10.1016/j.bmc.2015.09.009] |
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