| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA440190
Max Phase: Preclinical
Molecular Formula: C22H29N5O4
Molecular Weight: 427.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC(NC(=O)c1ccc(CCC2CCc3nc(N)nc(O)c3C2)cc1)C(=O)O
Standard InChI: InChI=1S/C22H29N5O4/c23-11-1-2-18(21(30)31)25-19(28)15-8-5-13(6-9-15)3-4-14-7-10-17-16(12-14)20(29)27-22(24)26-17/h5-6,8-9,14,18H,1-4,7,10-12,23H2,(H,25,28)(H,30,31)(H3,24,26,27,29)
Standard InChI Key: FLERDSAOIKEJCT-UHFFFAOYSA-N
Associated Targets(non-human)
Folylpoly-gamma-glutamate synthetase 93 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: 427.51 | Molecular Weight (Monoisotopic): 427.2220 | AlogP: 1.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 164.45 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.52 | CX Basic pKa: 9.89 | CX LogP: 0.11 | CX LogD: 0.11 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: 0.06 |
References
| 1. Rosowsky A, Forsch RA, Moran RG.. (1989) (6R,6S)-5,8,10-trideaza-5,6,7,8-tetrahydrofolate and 6(R,6S)-5,8,10-trideaza-5,6,7,8-tetrahydropteroyl-L-ornithine as potential antifolates and antitumor agents., 32 (3): [PMID:2918520] [10.1021/jm00123a037] |
Source
Source(1):