ID: ALA5194035

Max Phase: Preclinical

Molecular Formula: C25H28ClN9O2

Molecular Weight: 522.01

Representations

Canonical SMILES:  CCN(CC)CC(=O)Nc1n[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)ccc12

Standard InChI:  InChI=1S/C25H28ClN9O2/c1-4-35(5-2)14-21(36)31-22-16-11-10-15(12-20(16)33-34-22)29-25-28-13-18(26)23(32-25)30-19-9-7-6-8-17(19)24(37)27-3/h6-13H,4-5,14H2,1-3H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)

Standard InChI Key:  RZJQSABPXWHAAQ-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: 522.01

Molecular Weight (Monoisotopic): 521.2054

AlogP: 4.13

#Rotatable Bonds: 10

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: 7.54

CX LogP: 4.94

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -1.87

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