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ID: ALA4210399
Max Phase: Preclinical
Molecular Formula: C23H31N5O3
Molecular Weight: 425.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCO/N=C/c1ccc(OCCC(C)CCN2CCN(c3ccnc(N)c3)C2=O)cc1
Standard InChI: InChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+
Standard InChI Key: SRJKGDFZRYDLKM-YZSQISJMSA-N
Associated Targets(Human)
RD 1212 Activities
HERG 29587 Activities
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Associated Targets(non-human)
Genome polyprotein 22 Activities
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Mus musculus 284745 Activities
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Enterovirus A71 1246 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: 425.53 | Molecular Weight (Monoisotopic): 425.2427 | AlogP: 3.77 | #Rotatable Bonds: 11 |
| Polar Surface Area: 93.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.19 | CX LogP: 2.97 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.81 |
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] |
| 2. Zhang M, Wang Y, He W, Sun Y, Guo Y, Zhong W, Gao Q, Liao M, Wang X, Cai Y, Guo Y, Rao Z.. (2020) Design, Synthesis, and Evaluation of Novel Enterovirus 71 Inhibitors as Therapeutic Drug Leads for the Treatment of Human Hand, Foot, and Mouth Disease., 63 (3): [PMID:31939669] [10.1021/acs.jmedchem.9b01414] |
Source
Source(1):