| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA331279
Max Phase: Preclinical
Molecular Formula: C21H27N7O4
Molecular Weight: 441.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCC[C@@H](C(=O)O)N1Cc2cc(NCC3CNc4nc(N)nc(O)c4C3)ccc2C1=O
Standard InChI: InChI=1S/C21H27N7O4/c22-5-1-2-16(20(31)32)28-10-12-7-13(3-4-14(12)19(28)30)24-8-11-6-15-17(25-9-11)26-21(23)27-18(15)29/h3-4,7,11,16,24H,1-2,5-6,8-10,22H2,(H,31,32)(H4,23,25,26,27,29)/t11?,16-/m0/s1
Standard InChI Key: DICBKNYXDPKLRB-NBFOKTCDSA-N
Associated Targets(Human)
Folylpoly-gamma-glutamate synthetase 250 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: 441.49 | Molecular Weight (Monoisotopic): 441.2125 | AlogP: 0.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 179.72 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 9.89 | CX LogP: -2.07 | CX LogD: -2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: 0.10 |
References
| 1. Rosowsky A, Forsch RA, Null A, Moran RG.. (1999) 5-deazafolate analogues with a rotationally restricted glutamate or ornithine side chain: synthesis and binding interaction with folylpolyglutamate synthetase., 42 (18): [PMID:10479284] [10.1021/jm9807205] |
Source
Source(1):