ID: ALA4555472

Max Phase: Preclinical

Molecular Formula: C15H15F3N2O2S

Molecular Weight: 344.36

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cnc(NC(=O)CCCOc2cccc(C(F)(F)F)c2)s1

Standard InChI:  InChI=1S/C15H15F3N2O2S/c1-10-9-19-14(23-10)20-13(21)6-3-7-22-12-5-2-4-11(8-12)15(16,17)18/h2,4-5,8-9H,3,6-7H2,1H3,(H,19,20,21)

Standard InChI Key:  DRKISSJPJOLXJO-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: 344.36

Molecular Weight (Monoisotopic): 344.0806

AlogP: 4.27

#Rotatable Bonds: 6

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.08

CX Basic pKa: 0.52

CX LogP: 4.12

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -2.19

References

1. Nguyen W, Jacobson J, Jarman KE, Jousset Sabroux H, Harty L, McMahon J, Lewin SR, Purcell DF, Sleebs BE..  (2019)  Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.,  62  (10): [PMID:30973727] [10.1021/acs.jmedchem.9b00462]

Source

Source(1):

• Scientific Literature