ID: ALA4588010

Max Phase: Preclinical

Molecular Formula: C16H19N3O3S

Molecular Weight: 333.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1ccc(OCCCC(=O)Nc2ncc(C)s2)cc1

Standard InChI:  InChI=1S/C16H19N3O3S/c1-11-10-17-16(23-11)19-15(21)4-3-9-22-14-7-5-13(6-8-14)18-12(2)20/h5-8,10H,3-4,9H2,1-2H3,(H,18,20)(H,17,19,21)

Standard InChI Key:  MNFAKTBMNRVPDA-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: 333.41

Molecular Weight (Monoisotopic): 333.1147

AlogP: 3.21

#Rotatable Bonds: 7

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.08

CX Basic pKa: 0.52

CX LogP: 2.48

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.95

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