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ID: ALA4294908
Max Phase: Preclinical
Molecular Formula: C21H26N6OS
Molecular Weight: 410.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCSc1nc(N2CCN(C)CC2)c2ncc(=O)n(Cc3ccccc3)c2n1
Standard InChI: InChI=1S/C21H26N6OS/c1-3-13-29-21-23-19(26-11-9-25(2)10-12-26)18-20(24-21)27(17(28)14-22-18)15-16-7-5-4-6-8-16/h4-8,14H,3,9-13,15H2,1-2H3
Standard InChI Key: QRMNAZZXSJABBS-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: 410.55 | Molecular Weight (Monoisotopic): 410.1889 | AlogP: 2.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.15 | 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: 6.91 | CX LogP: 4.15 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.60 |
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):