ID: ALA5197945

Max Phase: Preclinical

Molecular Formula: C26H28ClN9O3

Molecular Weight: 550.02

Representations

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCC(O)CC4)n[nH]c3c2)ncc1Cl

Standard InChI:  InChI=1S/C26H28ClN9O3/c1-28-25(39)18-4-2-3-5-20(18)31-24-19(27)13-29-26(33-24)30-15-6-7-17-21(12-15)34-35-23(17)32-22(38)14-36-10-8-16(37)9-11-36/h2-7,12-13,16,37H,8-11,14H2,1H3,(H,28,39)(H2,29,30,31,33)(H2,32,34,35,38)

Standard InChI Key:  VHQIGCABCDACFA-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: 550.02

Molecular Weight (Monoisotopic): 549.2004

AlogP: 3.25

#Rotatable Bonds: 8

Polar Surface Area: 160.19

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.97

CX Basic pKa: 6.64

CX LogP: 3.55

CX LogD: 3.48

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.74

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