ID: ALA4749305

Max Phase: Preclinical

Molecular Formula: C26H34N4O

Molecular Weight: 418.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccc(Nc2ccc3c(OCCCN4CCN(C)CC4)cccc3n2)cc1

Standard InChI:  InChI=1S/C26H34N4O/c1-20(2)21-8-10-22(11-9-21)27-26-13-12-23-24(28-26)6-4-7-25(23)31-19-5-14-30-17-15-29(3)16-18-30/h4,6-13,20H,5,14-19H2,1-3H3,(H,27,28)

Standard InChI Key:  MBSFQLCGUWCBHV-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: 418.59

Molecular Weight (Monoisotopic): 418.2733

AlogP: 5.12

#Rotatable Bonds: 8

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: 8.19

CX LogP: 5.18

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.29

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