ID: ALA4864725

Max Phase: Preclinical

Molecular Formula: C27H33ClFN7O3S

Molecular Weight: 590.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3[S+]([O-])CC)n2)c(OC)cc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C27H33ClFN7O3S/c1-5-25(37)31-20-14-21(23(39-4)15-22(20)36-11-9-35(3)10-12-36)33-27-30-16-18(28)26(34-27)32-19-8-7-17(29)13-24(19)40(38)6-2/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,31,37)(H2,30,32,33,34)

Standard InChI Key:  OEGBRPFLWYUACR-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: 590.13

Molecular Weight (Monoisotopic): 589.2038

AlogP: 4.99

#Rotatable Bonds: 10

Polar Surface Area: 117.71

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.12

CX Basic pKa: 7.57

CX LogP: 3.93

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.51

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