ID: ALA4228657

Max Phase: Preclinical

Molecular Formula: C22H25N3OS

Molecular Weight: 379.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC1CCCCC1)Nc1ncc(Cc2ccnc3ccccc23)s1

Standard InChI:  InChI=1S/C22H25N3OS/c26-21(11-10-16-6-2-1-3-7-16)25-22-24-15-18(27-22)14-17-12-13-23-20-9-5-4-8-19(17)20/h4-5,8-9,12-13,15-16H,1-3,6-7,10-11,14H2,(H,24,25,26)

Standard InChI Key:  AVWPDPSEPFLPQK-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: 379.53

Molecular Weight (Monoisotopic): 379.1718

AlogP: 5.58

#Rotatable Bonds: 6

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.05

CX Basic pKa: 4.51

CX LogP: 5.68

CX LogD: 5.60

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.41

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