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ID: ALA4282491
Max Phase: Preclinical
Molecular Formula: C19H24N6O2S
Molecular Weight: 400.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCSc1nc(N2CCN(C)CC2)c2ncc(=O)n(Cc3ccco3)c2n1
Standard InChI: InChI=1S/C19H24N6O2S/c1-3-11-28-19-21-17(24-8-6-23(2)7-9-24)16-18(22-19)25(15(26)12-20-16)13-14-5-4-10-27-14/h4-5,10,12H,3,6-9,11,13H2,1-2H3
Standard InChI Key: XILQUSMDDJPZAU-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: 400.51 | Molecular Weight (Monoisotopic): 400.1681 | AlogP: 2.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.29 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.91 | CX LogP: 3.21 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -1.88 |
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):