ID: ALA4800078

Max Phase: Preclinical

Molecular Formula: C23H23ClF3N3O2

Molecular Weight: 465.90

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1cc(Nc2ccc3c(OCCCN4CCOCC4)cccc3n2)ccc1Cl

Standard InChI:  InChI=1S/C23H23ClF3N3O2/c24-19-7-5-16(15-18(19)23(25,26)27)28-22-8-6-17-20(29-22)3-1-4-21(17)32-12-2-9-30-10-13-31-14-11-30/h1,3-8,15H,2,9-14H2,(H,28,29)

Standard InChI Key:  KYUWJTZJFRHORX-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: 465.90

Molecular Weight (Monoisotopic): 465.1431

AlogP: 5.75

#Rotatable Bonds: 7

Polar Surface Area: 46.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.19

CX LogP: 5.35

CX LogD: 5.14

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.76

References

1. El-Damasy AK,Cho NC,Pae AN,Kim EE,Keum G.  (2016)  Novel 5-substituted-2-anilinoquinolines with 3-(morpholino or 4-methylpiperazin-1-yl)propoxy moiety as broad spectrum antiproliferative agents: Synthesis, cell based assays and kinase screening.,  26  (14.0): [PMID:27241691] [10.1016/j.bmcl.2016.05.047]

Source

Source(1):

• Scientific Literature