ID: ALA4228840

Max Phase: Preclinical

Molecular Formula: C17H18N2OS3

Molecular Weight: 362.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ncc(Cc2cc3sccc3s2)s1)C1CCCCC1

Standard InChI:  InChI=1S/C17H18N2OS3/c20-16(11-4-2-1-3-5-11)19-17-18-10-13(23-17)8-12-9-15-14(22-12)6-7-21-15/h6-7,9-11H,1-5,8H2,(H,18,19,20)

Standard InChI Key:  YIKYGYDYMPBVIG-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: 362.55

Molecular Weight (Monoisotopic): 362.0581

AlogP: 5.53

#Rotatable Bonds: 4

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.00

CX Basic pKa: 0.13

CX LogP: 5.79

CX LogD: 5.69

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -1.95

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