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ID: ALA5209016
Max Phase: Preclinical
Molecular Formula: C17H19Cl2N7O
Molecular Weight: 408.29
Associated Items:
Representations
Canonical SMILES: CCCc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1c(C)nn2C
Standard InChI: InChI=1S/C17H19Cl2N7O/c1-4-5-10-6-14(22-16-15(10)9(2)25-26(16)3)23-24-17(27)20-11-7-12(18)21-13(19)8-11/h6-8H,4-5H2,1-3H3,(H,22,23)(H2,20,21,24,27)
Standard InChI Key: LYTHETQENNXPDR-UHFFFAOYSA-N
Associated Targets(Human)
Sphingosine 1-phosphate receptor Edg-5 1593 Activities
HCT-116 91556 Activities
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SW620/5-FU 115 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 408.29 | Molecular Weight (Monoisotopic): 407.1028 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.88 | CX Basic pKa: 2.39 | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -1.71 |
References
| 1. Luo D, Guo Z, Zhao X, Wu L, Liu X, Zhang Y, Zhang Y, Deng Z, Qu X, Cui S, Wan S.. (2022) Novel 5-fluorouracil sensitizers for colorectal cancer therapy: Design and synthesis of S1P receptor 2 (S1PR2) antagonists., 227 [PMID:34688013] [10.1016/j.ejmech.2021.113923] |
Source
Source(1):