ID: ALA5284844

Max Phase: Preclinical

Molecular Formula: C28H28F3N7

Molecular Weight: 519.58

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3nccc(-c4ccnc(NCc5ccccc5)c4)n3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C28H28F3N7/c1-37-13-15-38(16-14-37)25-8-7-22(18-23(25)28(29,30)31)35-27-33-12-10-24(36-27)21-9-11-32-26(17-21)34-19-20-5-3-2-4-6-20/h2-12,17-18H,13-16,19H2,1H3,(H,32,34)(H,33,35,36)

Standard InChI Key:  MIUQVPPSFVVYCU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 519.58

Molecular Weight (Monoisotopic): 519.2358

AlogP: 5.66

#Rotatable Bonds: 7

Polar Surface Area: 69.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.66

CX LogP: 5.61

CX LogD: 5.15

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -1.44

References

1. Wlodarchak N, Feltenberger JB, Ye Z, Beczkiewicz J, Procknow R, Yan G, King TM, Golden JE, Striker R..  (2021)  Engineering Selectivity for Reduced Toxicity of Bacterial Kinase Inhibitors Using Structure-Guided Medicinal Chemistry.,  12  (2.0): [PMID:35035774] [10.1021/acsmedchemlett.0c00580]

Source

Source(1):

• Scientific Literature