| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609776
Max Phase: Preclinical
Molecular Formula: C18H29N7O4
Molecular Weight: 407.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C18H29N7O4/c19-7-5-3-1-2-4-6-8-21-17(28)14-12(26)13(27)18(29-14)25-10-24-11-15(20)22-9-23-16(11)25/h9-10,12-14,18,26-27H,1-8,19H2,(H,21,28)(H2,20,22,23)/t12-,13+,14-,18?/m0/s1
Standard InChI Key: OOPDCKNKYVGROT-CDJKEZFESA-N
Associated Targets(non-human)
G protein-coupled receptor 80 40 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: 407.48 | Molecular Weight (Monoisotopic): 407.2281 | AlogP: -0.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 174.43 | Molecular Species: BASE | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 10.20 | CX LogP: -0.80 | CX LogD: -3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: 0.53 |
References
| 1. Umino T, Yoshioka K, Saitoh Y, Minakawa N, Nakata H, Matsuda A.. (2001) Nucleosides and nucleotides. 200. Reinvestigation of 5'-N-ethylcarboxamidoadenosine derivatives: structure-activity relationships for P(3) purinoceptor-like proteins., 44 (2): [PMID:11170630] [10.1021/jm000150k] |
Source
Source(1):