ID: ALA4228796

Max Phase: Preclinical

Molecular Formula: C21H24N2O2S

Molecular Weight: 368.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccoc23)s1

Standard InChI:  InChI=1S/C21H24N2O2S/c24-19(10-9-15-5-2-1-3-6-15)23-21-22-14-18(26-21)13-17-8-4-7-16-11-12-25-20(16)17/h4,7-8,11-12,14-15H,1-3,5-6,9-10,13H2,(H,22,23,24)

Standard InChI Key:  CACMLCFWBHZDEY-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: 368.50

Molecular Weight (Monoisotopic): 368.1558

AlogP: 5.78

#Rotatable Bonds: 6

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.04

CX Basic pKa: 0.19

CX LogP: 5.68

CX LogD: 5.60

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.93

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