ID: ALA4879362

Max Phase: Preclinical

Molecular Formula: C27H36ClN7O3S

Molecular Weight: 574.15

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3[S+]([O-])CC)n2)c(OC)cc1N(C)CCN(C)C

Standard InChI:  InChI=1S/C27H36ClN7O3S/c1-7-25(36)30-20-15-21(23(38-6)16-22(20)35(5)14-13-34(3)4)32-27-29-17-18(28)26(33-27)31-19-11-9-10-12-24(19)39(37)8-2/h9-12,15-17H,7-8,13-14H2,1-6H3,(H,30,36)(H2,29,31,32,33)

Standard InChI Key:  ZUBFRVSCYXCBQL-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: 574.15

Molecular Weight (Monoisotopic): 573.2289

AlogP: 5.10

#Rotatable Bonds: 13

Polar Surface Area: 117.71

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.05

CX Basic pKa: 8.87

CX LogP: 3.96

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.29

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