ID: ALA4847046

Max Phase: Preclinical

Molecular Formula: C24H28ClFN6O2S

Molecular Weight: 519.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[S+]([O-])c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl

Standard InChI:  InChI=1S/C24H28ClFN6O2S/c1-4-35(33)22-13-16(26)5-7-20(22)28-23-18(25)15-27-24(30-23)29-19-8-6-17(14-21(19)34-3)32-11-9-31(2)10-12-32/h5-8,13-15H,4,9-12H2,1-3H3,(H2,27,28,29,30)

Standard InChI Key:  CTXJLSSUIQYTFF-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: 519.05

Molecular Weight (Monoisotopic): 518.1667

AlogP: 4.64

#Rotatable Bonds: 8

Polar Surface Area: 88.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.21

CX Basic pKa: 7.84

CX LogP: 3.99

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.45

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