ID: ALA2178721
Chembl Id: CHEMBL2178721
PubChem CID: 71513567
Max Phase: Preclinical
Molecular Formula: C9H20N5O9P
Molecular Weight: 339.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N.N.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-]
Standard InChI: InChI=1S/C9H14N3O9P.2H3N/c10-5-1-2-11(9(15)12(5)16)8-7(14)6(13)4(21-8)3-20-22(17,18)19;;/h1-2,4,6-8,13-14H,3,10H2,(H2,17,18,19);2*1H3/t4-,6-,7-,8-;;/m1../s1
Standard InChI Key: YFWCPDLWULUBAP-WFIJOQBCSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 339.20 | Molecular Weight (Monoisotopic): 339.0468 | AlogP: -3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 191.41 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.19 | CX Basic pKa: ┄ | CX LogP: -6.03 | CX LogD: -7.45 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.21 | Np Likeness Score: 1.27 |
| 1. Purohit MK, Poduch E, Wei LW, Crandall IE, To T, Kain KC, Pai EF, Kotra LP.. (2012) Novel cytidine-based orotidine-5'-monophosphate decarboxylase inhibitors with an unusual twist., 55 (22): [PMID:22991951] [10.1021/jm301176r] |
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