ID: ALA4229230

Max Phase: Preclinical

Molecular Formula: C20H24N2OS

Molecular Weight: 340.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ncc(Cc2cccc3c2CCC3)s1)C1CCCCC1

Standard InChI:  InChI=1S/C20H24N2OS/c23-19(15-6-2-1-3-7-15)22-20-21-13-17(24-20)12-16-10-4-8-14-9-5-11-18(14)16/h4,8,10,13,15H,1-3,5-7,9,11-12H2,(H,21,22,23)

Standard InChI Key:  YGDKTFYDEPWOQP-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: 340.49

Molecular Weight (Monoisotopic): 340.1609

AlogP: 4.74

#Rotatable Bonds: 4

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: 8.01

CX Basic pKa: 0.22

CX LogP: 5.90

CX LogD: 5.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -1.46

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