ID: ALA4435233

Max Phase: Preclinical

Molecular Formula: C25H26BrFN8O7

Molecular Weight: 649.43

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1

Standard InChI:  InChI=1S/C25H26BrFN8O7/c1-39-21-11-17-20(29-14-30-24(17)32-19-3-2-16(26)10-18(19)27)12-22(21)42-9-8-41-7-6-40-5-4-28-23(36)13-34-15-31-25(33-34)35(37)38/h2-3,10-12,14-15H,4-9,13H2,1H3,(H,28,36)(H,29,30,32)

Standard InChI Key:  PBOYHYLBDARXMU-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: 649.43

Molecular Weight (Monoisotopic): 648.1092

AlogP: 3.01

#Rotatable Bonds: 16

Polar Surface Area: 177.68

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.98

CX Basic pKa: 4.47

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: -1.76

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