ID: ALA5193765

Max Phase: Preclinical

Molecular Formula: C25H26ClN9O2

Molecular Weight: 520.00

Representations

Canonical SMILES:  CN(C)CC(=O)Nc1n[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NC(=O)C4CC4)n3)ccc12

Standard InChI:  InChI=1S/C25H26ClN9O2/c1-35(2)13-21(36)31-22-16-10-9-15(11-20(16)33-34-22)28-25-27-12-17(26)23(32-25)29-18-5-3-4-6-19(18)30-24(37)14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,30,37)(H2,27,28,29,32)(H2,31,33,34,36)

Standard InChI Key:  HWGVUAKXXMAFGN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 520.00

Molecular Weight (Monoisotopic): 519.1898

AlogP: 4.34

#Rotatable Bonds: 9

Polar Surface Area: 139.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.97

CX Basic pKa: 6.98

CX LogP: 3.87

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.82

References

1. Yang J, Ma D, Liu S, Tan Z, Guo M, Cao Z, Zhang J, Zhai X..  (2022)  Design, synthesis and antitumor evaluation of ATP dual-mimic 2,4-diarylaminopyrimidine and aminoindazole conjugates as potent anaplastic lymphoma kinase inhibitors.,  241  [PMID:35939995] [10.1016/j.ejmech.2022.114626]

Source

Source(1):

• Scientific Literature