ID: ALA4749543

Max Phase: Preclinical

Molecular Formula: C33H41N5O3S

Molecular Weight: 587.79

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3ccccc3n2)c(OC(C)C)cc1C1CCN(C)CC1

Standard InChI:  InChI=1S/C33H41N5O3S/c1-21(2)41-30-20-26(24-15-17-38(6)18-16-24)23(5)19-29(30)36-33-35-27-12-8-7-11-25(27)32(37-33)34-28-13-9-10-14-31(28)42(39,40)22(3)4/h7-14,19-22,24H,15-18H2,1-6H3,(H2,34,35,36,37)

Standard InChI Key:  WJVYGRDGVXCDAY-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: 587.79

Molecular Weight (Monoisotopic): 587.2930

AlogP: 7.20

#Rotatable Bonds: 9

Polar Surface Area: 96.45

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.76

CX Basic pKa: 8.97

CX LogP: 7.11

CX LogD: 5.54

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.26

References

1. Michellys PY,Chen B,Jiang T,Jin Y,Lu W,Marsilje TH,Pei W,Uno T,Zhu X,Wu B,Nguyen TN,Bursulaya B,Lee C,Li N,Kim S,Tuntland T,Liu B,Sun F,Steffy A,Hood T.  (2016)  Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors.,  26  (3.0): [PMID:26750252] [10.1016/j.bmcl.2015.11.049]

Source

Source(1):

• Scientific Literature