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ID: ALA307209
Max Phase: Preclinical
Molecular Formula: C24H17ClN4
Molecular Weight: 396.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cccc(Nc2ncnc3[nH]c(-c4ccccc4)c(-c4ccccc4)c23)c1
Standard InChI: InChI=1S/C24H17ClN4/c25-18-12-7-13-19(14-18)28-23-21-20(16-8-3-1-4-9-16)22(17-10-5-2-6-11-17)29-24(21)27-15-26-23/h1-15H,(H2,26,27,28,29)
Standard InChI Key: UYXXIXVMSUKWBN-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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NIH3T3 5395 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: 396.88 | Molecular Weight (Monoisotopic): 396.1142 | AlogP: 6.69 | #Rotatable Bonds: 4 |
| 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: 12.23 | CX Basic pKa: 5.20 | CX LogP: 6.37 | CX LogD: 6.37 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -0.85 |
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):