ID: ALA4521028

Max Phase: Preclinical

Molecular Formula: C23H22BrFN8O6

Molecular Weight: 605.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1

Standard InChI:  InChI=1S/C23H22BrFN8O6/c1-37-19-9-15-18(27-12-28-22(15)30-17-3-2-14(24)8-16(17)25)10-20(19)39-7-6-38-5-4-26-21(34)11-32-13-29-23(31-32)33(35)36/h2-3,8-10,12-13H,4-7,11H2,1H3,(H,26,34)(H,27,28,30)

Standard InChI Key:  BLDCWEIZHXYOIX-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: 605.38

Molecular Weight (Monoisotopic): 604.0830

AlogP: 3.00

#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: 13.92

CX Basic pKa: 4.47

CX LogP: 3.07

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.13

Np Likeness Score: -1.90

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