ID: ALA4228482

Max Phase: Preclinical

Molecular Formula: C18H23N3OS

Molecular Weight: 329.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC1CCCCC1)Nc1ncc(Cc2ccncc2)s1

Standard InChI:  InChI=1S/C18H23N3OS/c22-17(7-6-14-4-2-1-3-5-14)21-18-20-13-16(23-18)12-15-8-10-19-11-9-15/h8-11,13-14H,1-7,12H2,(H,20,21,22)

Standard InChI Key:  PGMPZTGEHYRCCG-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: 329.47

Molecular Weight (Monoisotopic): 329.1562

AlogP: 4.43

#Rotatable Bonds: 6

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: 8.05

CX Basic pKa: 5.07

CX LogP: 4.31

CX LogD: 4.22

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.56

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