(2-((5-methylpyridin-2-yl)amino)thiazol-5-yl)(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone

ID: ALA5277350

Chembl Id: CHEMBL5277350

Max Phase: Preclinical

Molecular Formula: C20H19F3N6OS

Molecular Weight: 448.47

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)s2)nc1

Standard InChI:  InChI=1S/C20H19F3N6OS/c1-13-2-4-16(24-10-13)27-19-26-12-15(31-19)18(30)29-8-6-28(7-9-29)17-5-3-14(11-25-17)20(21,22)23/h2-5,10-12H,6-9H2,1H3,(H,24,26,27)

Standard InChI Key:  LNHVJOSMECPEQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277350

   ---

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

Calculated Properties

Molecular Weight: 448.47

Molecular Weight (Monoisotopic): 448.1293

AlogP: 3.97

#Rotatable Bonds: 4

Polar Surface Area: 74.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.72

CX Basic pKa: 5.26

CX LogP: 4.07

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -2.43

References

1. Jeremia L, Deprez BE, Dey D, Conn GL, Wuest WM..  (2023)  Ribosome-targeting antibiotics and resistance via ribosomal RNA methylation.,  14  (4): [PMID:37122541] [10.1039/d2md00459c]

Source

Source(1):

• Scientific Literature