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ID: ALA2375391
Max Phase: Preclinical
Molecular Formula: C22H27N5S
Molecular Weight: 393.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCCCC4)CC1
Standard InChI: InChI=1S/C22H27N5S/c1-26-12-14-27(15-13-26)21-19-17-6-4-2-3-5-7-18(17)28-22(19)25-20(24-21)16-8-10-23-11-9-16/h8-11H,2-7,12-15H2,1H3
Standard InChI Key: PBYZLFRAJAMZBA-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 Activities
A498 42825 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 393.56 | Molecular Weight (Monoisotopic): 393.1987 | AlogP: 4.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.78 | CX LogP: 5.42 | CX LogD: 4.89 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -2.01 |
References
| 1. Kassab AE, Gedawy EM.. (2013) Synthesis and anticancer activity of novel 2-pyridyl hexahyrocyclooctathieno[2,3-d]pyrimidine derivatives., 63 [PMID:23501108] [10.1016/j.ejmech.2013.02.011] |
Source
Source(1):