ID: ALA338477
Chembl Id: CHEMBL338477
PubChem CID: 512682
Max Phase: Preclinical
Molecular Formula: C10H10ClN5O2
Molecular Weight: 267.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H10ClN5O2/c11-10-14-8(12)6-9(15-10)16(3-13-6)4-1-2-5(17)7(4)18/h1-5,7,17-18H,(H2,12,14,15)/t4-,5-,7+/m1/s1
Standard InChI Key: FGGWFXXBNGSUIO-XAHCXIQSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 267.68 | Molecular Weight (Monoisotopic): 267.0523 | AlogP: -0.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 110.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.19 | CX Basic pKa: 2.36 | CX LogP: -0.24 | CX LogD: -0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: 0.53 |
| 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(1):
