ID: ALA4229022

Max Phase: Preclinical

Molecular Formula: C21H20N2O2S

Molecular Weight: 364.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cnc(NC(=O)C2CCCCC2)s1)c1cccc2ccccc12

Standard InChI:  InChI=1S/C21H20N2O2S/c24-19(17-12-6-10-14-7-4-5-11-16(14)17)18-13-22-21(26-18)23-20(25)15-8-2-1-3-9-15/h4-7,10-13,15H,1-3,8-9H2,(H,22,23,25)

Standard InChI Key:  WRIVTQGMNQUYTI-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: 364.47

Molecular Weight (Monoisotopic): 364.1245

AlogP: 5.05

#Rotatable Bonds: 4

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.84

CX Basic pKa:

CX LogP: 5.25

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -1.49

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