| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA157775
Max Phase: Preclinical
Molecular Formula: C21H20N6O7
Molecular Weight: 468.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
Standard InChI: InChI=1S/C21H20N6O7/c22-21-25-17-14(19(32)26-21)7-13(8-23-17)27(10-28)9-11-1-3-12(4-2-11)18(31)24-15(20(33)34)5-6-16(29)30/h1-4,7-8,10,15H,5-6,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,22,23,25,26,32)
Standard InChI Key: WUAOABMYANLMAG-UHFFFAOYSA-N
Associated Targets(Human)
GAR transformylase 531 Activities
AICAR transformylase 241 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Thymidylate synthase 1651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dihydrofolate reductase 3072 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 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: 468.43 | Molecular Weight (Monoisotopic): 468.1393 | AlogP: 0.52 | #Rotatable Bonds: 10 |
| Polar Surface Area: 208.93 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.29 | CX Basic pKa: | CX LogP: 0.22 | CX LogD: -6.36 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -0.36 |
References
| 1. Singh SK, Dev IK, Duch DS, Ferone R, Smith GK, Freisheim JH, Hynes JB.. (1991) Synthesis and biological evaluation of 5-deazaisofolic acid, 5-deaza-5,6,7,8-tetrahydroisofolic acid, and their N9-substituted analogues., 34 (2): [PMID:1995883] [10.1021/jm00106a021] |
Source
Source(1):