ID: ALA4227003

Max Phase: Preclinical

Molecular Formula: C23H24N2O2S

Molecular Weight: 392.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC1CCCCC1)Nc1ncc(C(=O)c2cccc3ccccc23)s1

Standard InChI:  InChI=1S/C23H24N2O2S/c26-21(14-13-16-7-2-1-3-8-16)25-23-24-15-20(28-23)22(27)19-12-6-10-17-9-4-5-11-18(17)19/h4-6,9-12,15-16H,1-3,7-8,13-14H2,(H,24,25,26)

Standard InChI Key:  CCFBZHRBZKGNKJ-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: 392.52

Molecular Weight (Monoisotopic): 392.1558

AlogP: 5.83

#Rotatable Bonds: 6

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: 7.88

CX Basic pKa:

CX LogP: 5.88

CX LogD: 5.76

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.23

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