ID: ALA4588456

Max Phase: Preclinical

Molecular Formula: C21H24F3N3O4S

Molecular Weight: 471.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(N2CCN(C(=O)C(C)(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1

Standard InChI:  InChI=1S/C21H24F3N3O4S/c1-20(2,32(29,30)18-8-7-15(14-25-18)21(22,23)24)19(28)27-11-9-26(10-12-27)16-5-4-6-17(13-16)31-3/h4-8,13-14H,9-12H2,1-3H3

Standard InChI Key:  IQQZNMYGWYNLQU-UHFFFAOYSA-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

Properties

Molecular Weight: 471.50

Molecular Weight (Monoisotopic): 471.1440

AlogP: 3.01

#Rotatable Bonds: 5

Polar Surface Area: 79.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.39

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.67

Np Likeness Score: -1.53

References

1. Seleem MA, Rodrigues de Almeida N, Chhonker YS, Murry DJ, Guterres ZDR, Blocker AM, Kuwabara S, Fisher DJ, Leal ES, Martinefski MR, Bollini M, Monge ME, Ouellette SP, Conda-Sheridan M..  (2020)  Synthesis and Antichlamydial Activity of Molecules Based on Dysregulators of Cylindrical Proteases.,  63  (8): [PMID:32227948] [10.1021/acs.jmedchem.0c00371]

Source

Source(1):

• Scientific Literature