ID: ALA4453429

Max Phase: Preclinical

Molecular Formula: C21H18BrFN8O5

Molecular Weight: 561.33

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)Cn1cnc([N+](=O)[O-])n1

Standard InChI:  InChI=1S/C21H18BrFN8O5/c1-35-17-7-13-16(25-10-26-20(13)28-15-3-2-12(22)6-14(15)23)8-18(17)36-5-4-24-19(32)9-30-11-27-21(29-30)31(33)34/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,24,32)(H,25,26,28)

Standard InChI Key:  VOQPJMGPHUWKCT-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: 561.33

Molecular Weight (Monoisotopic): 560.0568

AlogP: 2.98

#Rotatable Bonds: 10

Polar Surface Area: 159.22

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.87

CX Basic pKa: 4.48

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: -1.87

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