ID: ALA4225112

Max Phase: Preclinical

Molecular Formula: C18H24N2O

Molecular Weight: 284.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(Cc2cnc(NCCC3CCCCC3)o2)cc1

Standard InChI:  InChI=1S/C18H24N2O/c1-3-7-15(8-4-1)11-12-19-18-20-14-17(21-18)13-16-9-5-2-6-10-16/h2,5-6,9-10,14-15H,1,3-4,7-8,11-13H2,(H,19,20)

Standard InChI Key:  ABXJHLCQNKNPSJ-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: 284.40

Molecular Weight (Monoisotopic): 284.1889

AlogP: 4.65

#Rotatable Bonds: 6

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:

CX Basic pKa: 2.02

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -0.27

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