ID: ALA4861523

Max Phase: Preclinical

Molecular Formula: C25H30ClFN6O2S

Molecular Weight: 533.07

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[S+]([O-])c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCCN(C)CC3)cc2OC)ncc1Cl

Standard InChI:  InChI=1S/C25H30ClFN6O2S/c1-4-36(34)23-14-17(27)6-8-21(23)29-24-19(26)16-28-25(31-24)30-20-9-7-18(15-22(20)35-3)33-11-5-10-32(2)12-13-33/h6-9,14-16H,4-5,10-13H2,1-3H3,(H2,28,29,30,31)

Standard InChI Key:  WHXOECBMCCQXEG-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: 533.07

Molecular Weight (Monoisotopic): 532.1824

AlogP: 5.03

#Rotatable Bonds: 8

Polar Surface Area: 88.61

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.21

CX Basic pKa: 8.85

CX LogP: 4.05

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.49

References

1. Wu F, Yao H, Li W, Zhang N, Fan Y, Chan ASC, Li X, An B..  (2021)  Synthesis and evaluation of novel 2,4-diaminopyrimidines bearing a sulfoxide moiety as anaplastic lymphoma kinase (ALK) inhibition agents.,  48  [PMID:34245852] [10.1016/j.bmcl.2021.128253]

Source

Source(1):

• Scientific Literature