| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266179
Max Phase: Preclinical
Molecular Formula: C16H17N5O4
Molecular Weight: 343.34
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nn3c(O)cc(C)nc3c2C(N)=O)c(OC)c1
Standard InChI: InChI=1S/C16H17N5O4/c1-8-6-12(22)21-16(18-8)13(14(17)23)15(20-21)19-10-5-4-9(24-2)7-11(10)25-3/h4-7,22H,1-3H3,(H2,17,23)(H,19,20)
Standard InChI Key: LORZOIVLOGCTFI-UHFFFAOYSA-N
Associated Targets(Human)
Panel NCI-60 (60 carcinoma cell lines) 1088 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 343.34 | Molecular Weight (Monoisotopic): 343.1281 | AlogP: 1.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 124.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.42 | CX Basic pKa: 0.89 | CX LogP: 2.44 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.39 |
References
| 1. Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0): [PMID:36325400] [10.1039/d2md00192f] |
Source
Source(1):