| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA299135
Max Phase: Preclinical
Molecular Formula: C11H13N5O2
Molecular Weight: 247.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h2-4,6,8-9,17-18H,1H3,(H2,12,13,14)/t6-,8-,9+/m1/s1
Standard InChI Key: PHUOJWOHGMYMJL-VDAHYXPESA-N
Associated Targets(Human)
AHCY Tchem Adenosylhomocysteinase (906 Activities)
HEL (6614 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa (62764 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MT4 (17854 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
ADA Adenosine deaminase (739 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ahcy Adenosylhomocysteinase (45 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vero (26788 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDCK (10148 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: 247.26 | Molecular Weight (Monoisotopic): 247.1069 | AlogP: -0.37 | #Rotatable Bonds: 1 |
| Polar Surface Area: 110.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 4.10 | CX LogP: -0.91 | CX LogD: -0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: 0.91 |
References
| 1. Wolfe MS, Lee Y, Bartlett WJ, Borcherding DR, Borchardt RT.. (1992) 4'-modified analogues of aristeromycin and neplanocin A: synthesis and inhibitory activity toward S-adenosyl-L-homocysteine hydrolase., 35 (10): [PMID:1588558] [10.1021/jm00088a013] |
| 2. Shuto S, Obara T, Toriya M, Hosoya M, Snoeck R, Andrei G, Balzarini J, De Clercq E.. (1992) New neplanocin analogues. 1. Synthesis of 6'-modified neplanocin A derivatives as broad-spectrum antiviral agents., 35 (2): [PMID:1732550] [10.1021/jm00080a018] |
Source
Source(1):