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ID: ALA4215737
Max Phase: Preclinical
Molecular Formula: C21H29N5O4S
Molecular Weight: 447.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO/N=C/c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
Standard InChI: InChI=1S/C21H29N5O4S/c1-2-30-24-17-18-6-8-20(9-7-18)29-15-5-3-4-12-25-13-14-26(31(25,27)28)19-10-11-23-21(22)16-19/h6-11,16-17H,2-5,12-15H2,1H3,(H2,22,23)/b24-17+
Standard InChI Key: KJLMLQMGEUJKSI-JJIBRWJFSA-N
Associated Targets(Human)
HERG 29587 Activities
RD 1212 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Genome polyprotein 22 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: 447.56 | Molecular Weight (Monoisotopic): 447.1940 | AlogP: 2.65 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.16 | CX LogP: 2.06 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -0.84 |
References
| 1. Li P, Yu J, Hao F, He H, Shi X, Hu J, Wang L, Du C, Zhang X, Sun Y, Lin F, Gu Z, Xu D, Chen X, Shen L, Hu G, Li J, Chen S, Xiao W, Wang Z, Guo Q, Chang X, Tian X, Lin T.. (2017) Discovery of Potent EV71 Capsid Inhibitors for Treatment of HFMD., 8 (8): [PMID:28835799] [10.1021/acsmedchemlett.7b00188] |
Source
Source(1):