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ID: ALA3814756
Max Phase: Preclinical
Molecular Formula: C32H34N10O2
Molecular Weight: 590.69
Molecule Type: Small molecule
Associated Items:
ID: ALA3814756
Max Phase: Preclinical
Molecular Formula: C32H34N10O2
Molecular Weight: 590.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(=O)CN(C)C)CC5)c4)cnc3N)nc3ccccc32)c1
Standard InChI: InChI=1S/C32H34N10O2/c1-4-28(43)36-22-8-7-9-24(16-22)42-27-11-6-5-10-25(27)38-32(42)30-31(33)34-18-26(37-30)21-17-35-41(19-21)23-12-14-40(15-13-23)29(44)20-39(2)3/h4-11,16-19,23H,1,12-15,20H2,2-3H3,(H2,33,34)(H,36,43)
Standard InChI Key: NFNSNATUTNQYFO-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: 590.69 | Molecular Weight (Monoisotopic): 590.2866 | AlogP: 3.78 | #Rotatable Bonds: 8 |
Polar Surface Area: 140.09 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 7.50 | CX LogP: 2.48 | CX LogD: 2.13 |
Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.26 | Np Likeness Score: -1.39 |
1. Hennessy EJ, Chuaqui C, Ashton S, Colclough N, Cross DA, Debreczeni JÉ, Eberlein C, Gingipalli L, Klinowska TC, Orme JP, Sha L, Wu X.. (2016) Utilization of Structure-Based Design to Identify Novel, Irreversible Inhibitors of EGFR Harboring the T790M Mutation., 7 (5): [PMID:27190603] [10.1021/acsmedchemlett.6b00058] |
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