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ID: ALA4750196
Max Phase: Preclinical
Molecular Formula: C28H25ClF2N6O5
Molecular Weight: 598.99
Molecule Type: Unknown
Associated Items:
ID: ALA4750196
Max Phase: Preclinical
Molecular Formula: C28H25ClF2N6O5
Molecular Weight: 598.99
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
Standard InChI: InChI=1S/C28H25ClF2N6O5/c29-21-12-17(2-4-23(21)31)34-27-20-14-25(35-28(38)19-13-18(37(39)40)3-5-22(19)30)26(15-24(20)32-16-33-27)42-9-1-6-36-7-10-41-11-8-36/h2-5,12-16H,1,6-11H2,(H,35,38)(H,32,33,34)
Standard InChI Key: CSLQALGLKKWBBK-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 598.99 | Molecular Weight (Monoisotopic): 598.1543 | AlogP: 5.57 | #Rotatable Bonds: 10 |
Polar Surface Area: 131.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 12.68 | CX Basic pKa: 6.87 | CX LogP: 5.08 | CX LogD: 4.97 |
Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.14 | Np Likeness Score: -2.13 |
1. Hou W,Ren Y,Zhang Z,Sun H,Ma Y,Yan B. (2018) Novel quinazoline derivatives bearing various 6-benzamide moieties as highly selective and potent EGFR inhibitors., 26 (8.0): [PMID:29523467] [10.1016/j.bmc.2018.02.022] |
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