ID: ALA4175615

Max Phase: Preclinical

Molecular Formula: C22H28N8O4S

Molecular Weight: 500.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1c1ccn(C)n1

Standard InChI:  InChI=1S/C22H28N8O4S/c1-4-17-21(32)29(3)18-14-23-22(26-20(18)30(17)19-10-12-28(2)27-19)25-15-6-8-16(9-7-15)35(33,34)24-11-5-13-31/h6-10,12,14,17,24,31H,4-5,11,13H2,1-3H3,(H,23,25,26)

Standard InChI Key:  KHBSTEQSSXYFCY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 500.59

Molecular Weight (Monoisotopic): 500.1954

AlogP: 1.51

#Rotatable Bonds: 9

Polar Surface Area: 145.58

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.63

CX Basic pKa: 2.85

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.37

References

1. Zhan MM, Yang Y, Luo J, Zhang XX, Xiao X, Li S, Cheng K, Xie Z, Tu Z, Liao C..  (2018)  Design, synthesis, and biological evaluation of novel highly selective polo-like kinase 2 inhibitors based on the tetrahydropteridin chemical scaffold.,  143  [PMID:29220793] [10.1016/j.ejmech.2017.11.058]

Source

Source(1):

• Scientific Literature