| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2336038
Max Phase: Preclinical
Molecular Formula: C22H15ClN4O
Molecular Weight: 386.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1C#Cc1cnc2ccnn2c1
Standard InChI: InChI=1S/C22H15ClN4O/c1-15-2-4-18(22(28)26-20-8-6-19(23)7-9-20)12-17(15)5-3-16-13-24-21-10-11-25-27(21)14-16/h2,4,6-14H,1H3,(H,26,28)
Standard InChI Key: JGRXVSSCBUCMIT-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 |
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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: 386.84 | Molecular Weight (Monoisotopic): 386.0934 | AlogP: 4.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.34 | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.84 |
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):