ID: ALA4227872

Max Phase: Preclinical

Molecular Formula: C16H19N3OS

Molecular Weight: 301.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ncc(Cc2ccccn2)s1)C1CCCCC1

Standard InChI:  InChI=1S/C16H19N3OS/c20-15(12-6-2-1-3-7-12)19-16-18-11-14(21-16)10-13-8-4-5-9-17-13/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,18,19,20)

Standard InChI Key:  LXMBKOUXWRSYEU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 301.42

Molecular Weight (Monoisotopic): 301.1249

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.99

CX Basic pKa: 4.58

CX LogP: 3.55

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -2.21

References

1. Ishita K, Stefanopoulos S, Khalil A, Cheng X, Tjarks W, Rappleye CA..  (2018)  Synthesis and biological evaluation of aminothiazoles against Histoplasma capsulatum and Cryptococcus neoformans.,  26  (9): [PMID:29580849] [10.1016/j.bmc.2018.01.024]

Source

Source(1):

• Scientific Literature