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ID: ALA5287724
Max Phase: Preclinical
Molecular Formula: C19H13BrCl2N4O2
Molecular Weight: 443.69
Associated Items:
Representations
Canonical SMILES: Cl.O=c1oc2ccc(Br)cc2c(Cl)c1-c1nc2cc(C3=NCCN3)ccc2[nH]1
Standard InChI: InChI=1S/C19H12BrClN4O2.ClH/c20-10-2-4-14-11(8-10)16(21)15(19(26)27-14)18-24-12-3-1-9(7-13(12)25-18)17-22-5-6-23-17;/h1-4,7-8H,5-6H2,(H,22,23)(H,24,25);1H
Standard InChI Key: RKAKZAJBOJDWAM-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: 443.69 | Molecular Weight (Monoisotopic): 441.9832 | AlogP: 4.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 8.36 | CX LogP: 2.67 | CX LogD: 1.87 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -0.65 |
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):