ID: ALA4870166

Max Phase: Preclinical

Molecular Formula: C25H31ClN6O2S

Molecular Weight: 515.08

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[S+]([O-])C(C)C)n1

Standard InChI:  InChI=1S/C25H31ClN6O2S/c1-17(2)35(33)23-8-6-5-7-21(23)28-24-19(26)16-27-25(30-24)29-20-10-9-18(15-22(20)34-4)32-13-11-31(3)12-14-32/h5-10,15-17H,11-14H2,1-4H3,(H2,27,28,29,30)

Standard InChI Key:  NFUQUPGBKCFPDP-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: 515.08

Molecular Weight (Monoisotopic): 514.1918

AlogP: 4.89

#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: 13.11

CX Basic pKa: 7.84

CX LogP: 4.42

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.28

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