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ID: ALA5173838
Max Phase: Preclinical
Molecular Formula: C20H17Br2N7O2
Molecular Weight: 547.21
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(NNC(=O)Nc3cc(Br)nc(Br)c3)nc3c2cnn3C)cc1
Standard InChI: InChI=1S/C20H17Br2N7O2/c1-29-19-15(10-23-29)14(11-3-5-13(31-2)6-4-11)9-18(26-19)27-28-20(30)24-12-7-16(21)25-17(22)8-12/h3-10H,1-2H3,(H,26,27)(H2,24,25,28,30)
Standard InChI Key: IETDICSENKYBNF-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: 547.21 | Molecular Weight (Monoisotopic): 544.9810 | AlogP: 4.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.92 | CX Basic pKa: 1.38 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -1.52 |
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):