ID: ALA4848013

Max Phase: Preclinical

Molecular Formula: C26H32ClFN6O2S

Molecular Weight: 547.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[S+]([O-])c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1Cl

Standard InChI:  InChI=1S/C26H32ClFN6O2S/c1-5-37(35)24-14-17(28)6-8-22(24)30-25-20(27)16-29-26(32-25)31-21-9-7-19(15-23(21)36-4)34-12-10-18(11-13-34)33(2)3/h6-9,14-16,18H,5,10-13H2,1-4H3,(H2,29,30,31,32)

Standard InChI Key:  YQVPOAUUCHTRFK-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: 547.10

Molecular Weight (Monoisotopic): 546.1980

AlogP: 5.42

#Rotatable Bonds: 9

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: 9.78

CX LogP: 4.17

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.34

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