| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA117353
Max Phase: Preclinical
Molecular Formula: C22H27N5O6
Molecular Weight: 457.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2c(n1)NCC(CCCc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C2
Standard InChI: InChI=1S/C22H27N5O6/c23-22-26-18-15(20(31)27-22)10-13(11-24-18)3-1-2-12-4-6-14(7-5-12)19(30)25-16(21(32)33)8-9-17(28)29/h4-7,13,16H,1-3,8-11H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t13?,16-/m1/s1
Standard InChI Key: GFHUCCQIBDDMRG-FQNRMIAFSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Associated Targets(non-human)
GAR transformylase 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 457.49 | Molecular Weight (Monoisotopic): 457.1961 | AlogP: 1.42 | #Rotatable Bonds: 10 |
| Polar Surface Area: 187.76 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.34 | CX Basic pKa: 3.83 | CX LogP: 1.84 | CX LogD: -4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: 0.29 |
References
| 1. Shih C, Grindey G, Taylor E, Harrington P. (1992) Synthesis and biological activity of nor- and homo-5,10-dideazatetrahydrofolic acid, 2 (4): [10.1016/S0960-894X(01)80214-6] |
Source
Source(1):