ID: ALA4876809

Max Phase: Preclinical

Molecular Formula: C24H32ClN7O2S

Molecular Weight: 518.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[S+]([O-])c1ccccc1Nc1nc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)ncc1Cl

Standard InChI:  InChI=1S/C24H32ClN7O2S/c1-6-35(33)22-10-8-7-9-18(22)28-23-16(25)15-27-24(30-23)29-19-13-17(26)20(14-21(19)34-5)32(4)12-11-31(2)3/h7-10,13-15H,6,11-12,26H2,1-5H3,(H2,27,28,29,30)

Standard InChI Key:  NZBACECGTVHZAC-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: 518.09

Molecular Weight (Monoisotopic): 517.2027

AlogP: 4.33

#Rotatable Bonds: 11

Polar Surface Area: 114.63

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.13

CX Basic pKa: 8.95

CX LogP: 3.19

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -1.08

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