ID: ALA5180130

Max Phase: Preclinical

Molecular Formula: C21H21Cl2N5O3S2

Molecular Weight: 526.47

Representations

Canonical SMILES:  CN1CCN(S(=O)(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1

Standard InChI:  InChI=1S/C21H21Cl2N5O3S2/c1-27-9-11-28(12-10-27)33(30,31)14-7-5-13(6-8-14)25-21-26-20(24)19(32-21)18(29)17-15(22)3-2-4-16(17)23/h2-8H,9-12,24H2,1H3,(H,25,26)

Standard InChI Key:  UXEWCQUEOJJYLF-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: 526.47

Molecular Weight (Monoisotopic): 525.0463

AlogP: 3.94

#Rotatable Bonds: 6

Polar Surface Area: 108.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.10

CX Basic pKa: 6.06

CX LogP: 4.87

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.82

References

1. Li Z, Ishida R, Liu Y, Wang J, Li Y, Gao Y, Jiang J, Che J, Sheltzer JM, Robers MB, Zhang T, Westover KD, Nabet B, Gray NS..  (2022)  Synthesis and Structure-Activity relationships of cyclin-dependent kinase 11 inhibitors based on a diaminothiazole scaffold.,  238  [PMID:35597007] [10.1016/j.ejmech.2022.114433]

Source

Source(1):

• Scientific Literature