ID: ALA4460151

Max Phase: Preclinical

Molecular Formula: C23H23FN8O6

Molecular Weight: 526.49

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(Nc3ccc(F)cc3)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1

Standard InChI:  InChI=1S/C23H23FN8O6/c1-36-19-10-17-18(26-13-27-22(17)29-16-4-2-15(24)3-5-16)11-20(19)38-9-8-37-7-6-25-21(33)12-31-14-28-23(30-31)32(34)35/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,25,33)(H,26,27,29)

Standard InChI Key:  ZYJLAQVQJOOMEW-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: 526.49

Molecular Weight (Monoisotopic): 526.1725

AlogP: 2.23

#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:

CX Basic pKa: 5.09

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -1.81

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