ID: ALA4852483

Max Phase: Preclinical

Molecular Formula: C24H29ClN6O2S

Molecular Weight: 501.06

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[S+]([O-])c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl

Standard InChI:  InChI=1S/C24H29ClN6O2S/c1-4-34(32)22-8-6-5-7-20(22)27-23-18(25)16-26-24(29-23)28-19-10-9-17(15-21(19)33-3)31-13-11-30(2)12-14-31/h5-10,15-16H,4,11-14H2,1-3H3,(H2,26,27,28,29)

Standard InChI Key:  HSLIELBDWVZYAO-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: 501.06

Molecular Weight (Monoisotopic): 500.1761

AlogP: 4.51

#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: 13.12

CX Basic pKa: 7.84

CX LogP: 3.85

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.31

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