| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2336039
Max Phase: Preclinical
Molecular Formula: C23H18N4O2
Molecular Weight: 382.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1
Standard InChI: InChI=1S/C23H18N4O2/c1-16-7-9-19(23(28)26-20-5-3-4-6-21(20)29-2)13-18(16)10-8-17-14-24-22-11-12-25-27(22)15-17/h3-7,9,11-15H,1-2H3,(H,26,28)
Standard InChI Key: INQIIYZNPFFIAO-UHFFFAOYSA-N
Associated Targets(Human)
Stem cell growth factor receptor 10667 Activities
Discoidin domain-containing receptor 2 2199 Activities
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Epithelial discoidin domain-containing receptor 1 1050 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 382.42 | Molecular Weight (Monoisotopic): 382.1430 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.34 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.66 |
References
| 1. Gao M, Duan L, Luo J, Zhang L, Lu X, Zhang Y, Zhang Z, Tu Z, Xu Y, Ren X, Ding K, Ding K.. (2013) Discovery and optimization of 3-(2-(Pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamides as novel selective and orally bioavailable discoidin domain receptor 1 (DDR1) inhibitors., 56 (8): [PMID:23521020] [10.1021/jm301824k] |
Source
Source(1):