ID: ALA4749980

Max Phase: Preclinical

Molecular Formula: C23H26Cl2N4O

Molecular Weight: 445.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(CCCOc2cccc3nc(Nc4cc(Cl)cc(Cl)c4)ccc23)CC1

Standard InChI:  InChI=1S/C23H26Cl2N4O/c1-28-9-11-29(12-10-28)8-3-13-30-22-5-2-4-21-20(22)6-7-23(27-21)26-19-15-17(24)14-18(25)16-19/h2,4-7,14-16H,3,8-13H2,1H3,(H,26,27)

Standard InChI Key:  ODKDLBVISGJCJS-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: 445.39

Molecular Weight (Monoisotopic): 444.1484

AlogP: 5.30

#Rotatable Bonds: 7

Polar Surface Area: 40.63

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: 8.18

CX LogP: 5.14

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.49

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