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ID: ALA1171523
Max Phase: Preclinical
Molecular Formula: C29H29F3N4O
Molecular Weight: 506.57
Molecule Type: Small molecule
Associated Items:
ID: ALA1171523
Max Phase: Preclinical
Molecular Formula: C29H29F3N4O
Molecular Weight: 506.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C29H29F3N4O/c1-3-35-13-15-36(16-14-35)20-25-10-11-26(18-27(25)29(30,31)32)34-28(37)24-8-6-21(2)23(17-24)9-7-22-5-4-12-33-19-22/h4-6,8,10-12,17-19H,3,13-16,20H2,1-2H3,(H,34,37)
Standard InChI Key: NIEOGXWKNYZXLD-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: 506.57 | Molecular Weight (Monoisotopic): 506.2293 | AlogP: 5.20 | #Rotatable Bonds: 5 |
Polar Surface Area: 48.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 7.89 | CX LogP: 5.51 | CX LogD: 4.89 |
Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.48 | Np Likeness Score: -1.69 |
1. Deng X, Lim SM, Zhang J, Gray NS.. (2010) Broad spectrum alkynyl inhibitors of T315I Bcr-Abl., 20 (14): [PMID:20541934] [10.1016/j.bmcl.2010.05.043] |
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