| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA451819
Max Phase: Preclinical
Molecular Formula: C21H25N5O7
Molecular Weight: 459.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c(CCCC(C=O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
Standard InChI: InChI=1S/C21H25N5O7/c22-17-14(19(31)26-21(23)25-17)3-1-2-13(10-27)11-4-6-12(7-5-11)18(30)24-15(20(32)33)8-9-16(28)29/h4-7,10,13,15H,1-3,8-9H2,(H,24,30)(H,28,29)(H,32,33)(H5,22,23,25,26,31)/t13?,15-/m0/s1
Standard InChI Key: WZLQSNFXSSZKIT-WUJWULDRSA-N
Associated Targets(Human)
GAR transformylase 531 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 459.46 | Molecular Weight (Monoisotopic): 459.1754 | AlogP: 0.29 | #Rotatable Bonds: 12 |
| Polar Surface Area: 218.56 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.25 | CX Basic pKa: | CX LogP: -0.15 | CX LogD: -6.82 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.24 | Np Likeness Score: 0.34 |
References
| 1. DeMartino JK, Hwang I, Connelly S, Wilson IA, Boger DL.. (2008) Asymmetric synthesis of inhibitors of glycinamide ribonucleotide transformylase., 51 (17): [PMID:18686942] [10.1021/jm800555h] |
Source
Source(1):