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ID: ALA125251
Max Phase: Preclinical
Molecular Formula: C11H12ClN5O3
Molecular Weight: 297.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H12ClN5O3/c12-11-15-9(13)6-10(16-11)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h1,3,5,7-8,18-20H,2H2,(H2,13,15,16)/t5-,7-,8+/m1/s1
Standard InChI Key: HFCWSHHIKWWWCI-NJUXHZRNSA-N
Associated Targets(non-human)
Vesicular stomatitis virus 4460 Activities
Measles morbillivirus 693 Activities
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Mumps virus 19 Activities
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Vero 26788 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: 297.70 | Molecular Weight (Monoisotopic): 297.0629 | AlogP: -0.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 130.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 2.36 | CX LogP: -1.28 | CX LogD: -1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.42 | Np Likeness Score: 0.77 |
References
| 1. Obara T, Shuto S, Saito Y, Snoeck R, Andrei G, Balzarini J, De Clercq E, Matsuda A.. (1996) New neplanocin analogues. 7. Synthesis and antiviral activity of 2-halo derivatives of neplanocin A., 39 (19): [PMID:8809173] [10.1021/jm960145+] |
Source
Source(1):