ID: ALA4227922

Max Phase: Preclinical

Molecular Formula: C16H20N2O

Molecular Weight: 256.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(Cc2cnc(NC3CCCCC3)o2)cc1

Standard InChI:  InChI=1S/C16H20N2O/c1-3-7-13(8-4-1)11-15-12-17-16(19-15)18-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,17,18)

Standard InChI Key:  ZPKPOWMQIYNTOD-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: 256.35

Molecular Weight (Monoisotopic): 256.1576

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 38.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.70

CX Basic pKa: 2.00

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -0.32

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