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ID: ALA4287660
Max Phase: Preclinical
Molecular Formula: C20H23N5O2S
Molecular Weight: 397.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCSc1nc(N2CCOCC2)c2ncc(=O)n(Cc3ccccc3)c2n1
Standard InChI: InChI=1S/C20H23N5O2S/c1-2-12-28-20-22-18(24-8-10-27-11-9-24)17-19(23-20)25(16(26)13-21-17)14-15-6-4-3-5-7-15/h3-7,13H,2,8-12,14H2,1H3
Standard InChI Key: ZRPLWSQEXVRJIP-UHFFFAOYSA-N
Associated Targets(Human)
MKN-45 2102 Activities
MGC-803 6426 Activities
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ECa-109 cell line 1254 Activities
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NCI-H1650 1118 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: 397.50 | Molecular Weight (Monoisotopic): 397.1572 | AlogP: 2.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.14 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.73 |
References
| 1. Li ZH, Zhao TQ, Liu XQ, Zhao B, Wang C, Geng PF, Cao YQ, Fu DJ, Jiang LP, Yu B, Liu HM.. (2018) Synthesis and preliminary antiproliferative activity of new pteridin-7(8H)-one derivatives., 143 [PMID:29113745] [10.1016/j.ejmech.2017.10.037] |
Source
Source(1):