ID: ALA4592666

Max Phase: Preclinical

Molecular Formula: C24H27ClN6O2

Molecular Weight: 466.97

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(NC2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C24H27ClN6O2/c1-15(32)27-19-9-5-6-10-20(19)29-23-18(25)14-26-24(31-23)30-21-12-11-17(13-22(21)33-2)28-16-7-3-4-8-16/h5-6,9-14,16,28H,3-4,7-8H2,1-2H3,(H,27,32)(H2,26,29,30,31)

Standard InChI Key:  PJXAKPYUFYFKSA-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: 466.97

Molecular Weight (Monoisotopic): 466.1884

AlogP: 5.94

#Rotatable Bonds: 8

Polar Surface Area: 100.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.36

CX Basic pKa: 5.70

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.39

References

1. Lei H, Jia F, Cao M, Wang J, Guo M, Zhu M, Zuo D, Zhai X..  (2019)  An exploration of solvent-front region high affinity moiety leading to novel potent ALK & ROS1 dual inhibitors with mutant-combating effects.,  27  (20): [PMID:31492532] [10.1016/j.bmc.2019.115051]

Source

Source(1):

• Scientific Literature