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ID: ALA308593
Max Phase: Preclinical
Molecular Formula: C19H15ClN4
Molecular Weight: 334.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ncnc(Nc3cccc(Cl)c3)c2c1-c1ccccc1
Standard InChI: InChI=1S/C19H15ClN4/c1-12-16(13-6-3-2-4-7-13)17-18(23-12)21-11-22-19(17)24-15-9-5-8-14(20)10-15/h2-11H,1H3,(H2,21,22,23,24)
Standard InChI Key: RFZCRPOSLBJMCF-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Tyrosine-protein kinase ABL 162 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Associated Targets(non-human)
Balb/MK 67 Activities
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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: 334.81 | Molecular Weight (Monoisotopic): 334.0985 | AlogP: 5.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 5.30 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -1.15 |
References
| 1. Traxler PM, Furet P, Mett H, Buchdunger E, Meyer T, Lydon N.. (1996) 4-(Phenylamino)pyrrolopyrimidines: potent and selective, ATP site directed inhibitors of the EGF-receptor protein tyrosine kinase., 39 (12): [PMID:8691423] [10.1021/jm960118j] |
Source
Source(1):