ID: ALA4225353

Max Phase: Preclinical

Molecular Formula: C16H21N3

Molecular Weight: 255.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(Cc2cnc(NC3CCCCC3)[nH]2)cc1

Standard InChI:  InChI=1S/C16H21N3/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,(H2,17,18,19)

Standard InChI Key:  KMTWAAJWTMPNQR-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: 255.36

Molecular Weight (Monoisotopic): 255.1735

AlogP: 3.75

#Rotatable Bonds: 4

Polar Surface Area: 40.71

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.43

CX Basic pKa: 8.20

CX LogP: 3.67

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -0.56

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