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ID: ALA499345
Max Phase: Preclinical
Molecular Formula: C19H15BrClN5
Molecular Weight: 428.72
Molecule Type: Small molecule
Associated Items:
ID: ALA499345
Max Phase: Preclinical
Molecular Formula: C19H15BrClN5
Molecular Weight: 428.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3Cl)[nH]c2n1
Standard InChI: InChI=1S/C19H15BrClN5/c20-12-5-3-6-13(9-12)23-17-15-10-14(24-18(15)26-19(22)25-17)8-11-4-1-2-7-16(11)21/h1-7,9-10H,8H2,(H4,22,23,24,25,26)
Standard InChI Key: ISXTVMIMVFTRIL-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 428.72 | Molecular Weight (Monoisotopic): 427.0199 | AlogP: 5.29 | #Rotatable Bonds: 4 |
Polar Surface Area: 79.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.11 | CX Basic pKa: 7.60 | CX LogP: 5.63 | CX LogD: 5.22 |
Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.26 |
1. Gangjee A, Namjoshi OA, Yu J, Ihnat MA, Thorpe JE, Warnke LA.. (2008) Design, synthesis and biological evaluation of substituted pyrrolo[2,3-d]pyrimidines as multiple receptor tyrosine kinase inhibitors and antiangiogenic agents., 16 (10): [PMID:18467105] [10.1016/j.bmc.2008.04.019] |
2. Li R, Pourpak A, Morris SW.. (2009) Inhibition of the insulin-like growth factor-1 receptor (IGF1R) tyrosine kinase as a novel cancer therapy approach., 52 (16): [PMID:19610618] [10.1021/jm9002395] |
3. Gangjee A, Zaware N, Raghavan S, Yang J, Thorpe JE, Ihnat MA.. (2012) N⁴-(3-Bromophenyl)-7-(substituted benzyl) pyrrolo[2,3-d]pyrimidines as potent multiple receptor tyrosine kinase inhibitors: design, synthesis, and in vivo evaluation., 20 (7): [PMID:22370340] [10.1016/j.bmc.2012.01.029] |
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