N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)-2-fluoro-5-nitrobenzamide

ID: ALA4750196

Chembl Id: CHEMBL4750196

PubChem CID: 162651224

Max Phase: Preclinical

Molecular Formula: C28H25ClF2N6O5

Molecular Weight: 598.99

Molecule Type: Unknown

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA4750196

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Molecule Features

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

Calculated Properties

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

References

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]

Source

Source(1):

• Scientific Literature