ID: ALA298115
Max Phase: Preclinical
Molecular Formula: C10H13N5
Molecular Weight: 203.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCn1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-8-9(11)12-5-13-10(8)15/h3,5-6H,4H2,1-2H3,(H2,11,12,13)
Standard InChI Key: QHLQYTNMSXEBIQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 203.25 | Molecular Weight (Monoisotopic): 203.1171 | AlogP: 1.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 1.05 | CX LogD: 1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.75 | Np Likeness Score: 0.12 |
| 1. Borcherding DR, Narayanan S, Hasobe M, McKee JG, Keller BT, Borchardt RT.. (1988) Potential inhibitors of S-adenosylmethionine-dependent methyltransferases. 11. Molecular dissections of neplanocin A as potential inhibitors of S-adenosylhomocysteine hydrolase., 31 (9): [PMID:3411600] [10.1021/jm00117a011] |
Source(1):
