ID: ALA5195185

Max Phase: Preclinical

Molecular Formula: C23H21Cl4N9O2

Molecular Weight: 597.29

Representations

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

Standard InChI:  InChI=1S/C23H21Cl4N9O2/c1-36(2)11-18(37)32-19-13-8-7-12(9-17(13)34-35-19)29-22-28-10-14(24)20(33-22)30-15-5-3-4-6-16(15)31-21(38)23(25,26)27/h3-10H,11H2,1-2H3,(H,31,38)(H2,28,29,30,33)(H2,32,34,35,37)

Standard InChI Key:  FQCZNDONBCUOTC-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: 597.29

Molecular Weight (Monoisotopic): 595.0572

AlogP: 5.30

#Rotatable Bonds: 8

Polar Surface Area: 139.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.91

CX Basic pKa: 6.98

CX LogP: 4.84

CX LogD: 4.70

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -1.63

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