ID: ALA4471491

Max Phase: Preclinical

Molecular Formula: C23H21Cl2FN8O6

Molecular Weight: 595.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1

Standard InChI:  InChI=1S/C23H21Cl2FN8O6/c1-38-17-8-13-16(28-11-29-22(13)31-15-3-2-14(24)20(25)21(15)26)9-18(17)40-7-6-39-5-4-27-19(35)10-33-12-30-23(32-33)34(36)37/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,27,35)(H,28,29,31)

Standard InChI Key:  WZDZUXUFHGWMFV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 595.38

Molecular Weight (Monoisotopic): 594.0945

AlogP: 3.54

#Rotatable Bonds: 13

Polar Surface Area: 168.45

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.76

CX Basic pKa: 4.46

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: -1.78

References

1. Wei H, Duan Y, Gou W, Cui J, Ning H, Li D, Qin Y, Liu Q, Li Y..  (2019)  Design, synthesis and biological evaluation of novel 4-anilinoquinazoline derivatives as hypoxia-selective EGFR and VEGFR-2 dual inhibitors.,  181  [PMID:31387063] [10.1016/j.ejmech.2019.07.055]

Source

Source(1):

• Scientific Literature