ID: ALA4859287
PubChem CID: 164616437
Max Phase: Preclinical
Molecular Formula: C62H87N11O10P2
Molecular Weight: 1208.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(CCC)[C@H](Cc1ccccc1)NP(=O)(CCN(CCCO)CCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC
Standard InChI: InChI=1S/C62H87N11O10P2/c1-6-23-47(5)52(42-48-24-14-10-15-25-48)67-84(79,68-53(59(76)81-7-2)43-49-26-16-11-17-27-49)40-37-71(32-22-39-74)33-34-72(35-36-73-46-64-56-57(73)65-62(63)66-58(56)75)38-41-85(80,69-54(60(77)82-8-3)44-50-28-18-12-19-29-50)70-55(61(78)83-9-4)45-51-30-20-13-21-31-51/h10-21,24-31,46,52-55,74H,5-9,22-23,32-45H2,1-4H3,(H2,67,68,79)(H2,69,70,80)(H3,63,65,66,75)/t52-,53-,54-,55-,84?/m0/s1
Standard InChI Key: FSYVOJUJNGNWKU-HOMVXTQRSA-N
Molfile:
RDKit 2D
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M END| 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: Unknown | 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: 1208.39 | Molecular Weight (Monoisotopic): 1207.6113 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Keough DT, Wun SJ, Baszczyňski O, Eng WS, Špaček P, Panjikar S, Naesens L, Pohl R, Rejman D, Hocková D, Ferrero RL, Guddat LW.. (2021) Helicobacter pylori Xanthine-Guanine-Hypoxanthine Phosphoribosyltransferase-A Putative Target for Drug Discovery against Gastrointestinal Tract Infections., 64 (9.0): [PMID:33891818] [10.1021/acs.jmedchem.0c02184] |
Source(1):