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ID: ALA5289851
Max Phase: Preclinical
Molecular Formula: C23H23ClN4O2S
Molecular Weight: 418.52
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc2cc(-c3nc4ccc(C5=NCCN5)cc4s3)c(=O)oc2c1.Cl
Standard InChI: InChI=1S/C23H22N4O2S.ClH/c1-3-27(4-2)16-7-5-14-11-17(23(28)29-19(14)13-16)22-26-18-8-6-15(12-20(18)30-22)21-24-9-10-25-21;/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25);1H
Standard InChI Key: HAIHLAVUYDNDAD-UHFFFAOYSA-N
Associated Targets(Human)
HEL 299 144 Activities
Huh-7 12904 Activities
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LN-229 376 Activities
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CAPAN-1 772 Activities
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HCT-116 91556 Activities
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NCI-H460 60772 Activities
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HL-60 67320 Activities
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K562 73714 Activities
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Z-138 387 Activities
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Associated Targets(non-human)
MDCK 10148 Activities
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Human coronavirus 229E 235 Activities
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Human coronavirus OC43 66 Activities
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Influenza A virus 11224 Activities
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Influenza B virus 2113 Activities
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Respiratory syncytial virus 3434 Activities
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Human alphaherpesvirus 1 11089 Activities
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Yellow fever virus 1530 Activities
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Zika virus 1028 Activities
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Sindbis virus 1599 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
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Properties
| Molecular Weight: 418.52 | Molecular Weight (Monoisotopic): 418.1463 | AlogP: 4.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.73 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.94 | CX LogP: 4.04 | CX LogD: 2.54 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.16 |
References
| 1. Beč A, Racané L, Žonja L, Persoons L, Daelemans D, Starčević K, Vianello R, Hranjec M.. (2023) Biological evaluation of novel amidino substituted coumarin-benzazole hybrids as promising therapeutic agents., 14 (5): [PMID:37252100] [10.1039/d3md00055a] |
Source
Source(1):