N-((trans)-4-((4-Amino-5-(2,6-difluoro-4-((4-methylpiperazin-1-yl)methyl)benzoyl)thiazol-2-yl)amino)cyclohexyl)-2-methylpropane-1-sulfonamide Hydrochloride

ID: ALA5087872

Chembl Id: CHEMBL5087872

PubChem CID: 166631698

Max Phase: Preclinical

Molecular Formula: C26H39ClF2N6O3S2

Molecular Weight: 584.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CS(=O)(=O)N[C@H]1CC[C@H](Nc2nc(N)c(C(=O)c3c(F)cc(CN4CCN(C)CC4)cc3F)s2)CC1.Cl

Standard InChI:  InChI=1S/C26H38F2N6O3S2.ClH/c1-16(2)15-39(36,37)32-19-6-4-18(5-7-19)30-26-31-25(29)24(38-26)23(35)22-20(27)12-17(13-21(22)28)14-34-10-8-33(3)9-11-34;/h12-13,16,18-19,32H,4-11,14-15,29H2,1-3H3,(H,30,31);1H/t18-,19-;

Standard InChI Key:  OPQAKFHAWMEICI-VPLSKCCHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 584.76

Molecular Weight (Monoisotopic): 584.2415

AlogP: 3.28

#Rotatable Bonds: 10

Polar Surface Area: 120.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.33

CX Basic pKa: 6.84

CX LogP: 3.89

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: -1.51

References

1. Smith A, Wall RJ, Patterson S, Rowan T, Rico Vidal E, Stojanovski L, Huggett M, Hampton SE, Thomas MG, Corpas Lopez V, Gillingwater K, Duke J, Napier G, Peter R, Vitouley HS, Harrison JR, Milne R, Jeacock L, Baker N, Davis SH, Simeons F, Riley J, Horn D, Brun R, Zuccotto F, Witty MJ, Wyllie S, Read KD, Gilbert IH..  (2022)  Repositioning of a Diaminothiazole Series Confirmed to Target the Cyclin-Dependent Kinase CRK12 for Use in the Treatment of African Animal Trypanosomiasis.,  65  (7.0): [PMID:35303411] [10.1021/acs.jmedchem.1c02104]

Source

Source(1):

• Scientific Literature