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ID: ALA4291508
Max Phase: Preclinical
Molecular Formula: C19H21N5OS
Molecular Weight: 367.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCSc1nc(NC2CC2)c2ncc(=O)n(Cc3ccccc3)c2n1
Standard InChI: InChI=1S/C19H21N5OS/c1-2-10-26-19-22-17(21-14-8-9-14)16-18(23-19)24(15(25)11-20-16)12-13-6-4-3-5-7-13/h3-7,11,14H,2,8-10,12H2,1H3,(H,21,22,23)
Standard InChI Key: RVSYPMIGGCISBP-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: 367.48 | Molecular Weight (Monoisotopic): 367.1467 | AlogP: 3.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.29 | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.57 |
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):