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ID: ALA2348350
Max Phase: Preclinical
Molecular Formula: C22H26N6O2S
Molecular Weight: 438.56
Molecule Type: Small molecule
Associated Items:
ID: ALA2348350
Max Phase: Preclinical
Molecular Formula: C22H26N6O2S
Molecular Weight: 438.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
Standard InChI: InChI=1S/C22H26N6O2S/c1-26(2)22(30)14-4-6-15(7-5-14)27-10-3-11-28(13-12-27)16-8-9-25-21-17(16)18(23)19(31-21)20(24)29/h4-9H,3,10-13,23H2,1-2H3,(H2,24,29)
Standard InChI Key: CYLDJPVEBVIXNB-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: 438.56 | Molecular Weight (Monoisotopic): 438.1838 | AlogP: 2.40 | #Rotatable Bonds: 4 |
Polar Surface Area: 108.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.73 | CX LogP: 2.01 | CX LogD: 2.01 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -1.79 |
1. Saito K, Nakao A, Shinozuka T, Shimada K, Matsui S, Oizumi K, Yano K, Ohata K, Nakai D, Nagai Y, Naito S.. (2013) Discovery and structure-activity relationship of thienopyridine derivatives as bone anabolic agents., 21 (7): [PMID:23453217] [10.1016/j.bmc.2013.01.071] |
2. (2020) 3-amino-4-(4-(4 (dimethylcarbamoyl) phenyl)-1,4-diazepan-1-yl) thieno [2,3-b] pyridine-2-carboxamide for use in cancer therapy and formulations comprising the same, |
3. (2020) 3-amino-4-(4-(4 (dimethylcarbamoyl) phenyl)-1,4-diazepan-1-yl) thieno [2,3-b] pyridine-2-carboxamide for use in cancer therapy and formulations comprising the same, |
Source(2):