ID: ALA4228644

Max Phase: Preclinical

Molecular Formula: C12H18N2OS

Molecular Weight: 238.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cnc(NC(=O)C2CCCCC2)s1

Standard InChI:  InChI=1S/C12H18N2OS/c1-2-10-8-13-12(16-10)14-11(15)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14,15)

Standard InChI Key:  UELOOOGJTNZIGJ-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: 238.36

Molecular Weight (Monoisotopic): 238.1140

AlogP: 3.22

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.03

CX Basic pKa: 0.44

CX LogP: 3.76

CX LogD: 3.67

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.88

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