ID: ALA2401946

Max Phase: Preclinical

Molecular Formula: C25H25N5O3S

Molecular Weight: 475.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(O)N(c2ccccc2)/C(=C(/C#N)C(=O)N/N=C(/C)c2ccc(N3CCOCC3)cc2)S1

Standard InChI:  InChI=1S/C25H25N5O3S/c1-17(19-8-10-20(11-9-19)29-12-14-33-15-13-29)27-28-23(31)22(16-26)25-30(24(32)18(2)34-25)21-6-4-3-5-7-21/h3-11,32H,12-15H2,1-2H3,(H,28,31)/b25-22+,27-17-

Standard InChI Key:  UPBFOXHTBNNBLW-VVPVOVBMSA-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: 475.57

Molecular Weight (Monoisotopic): 475.1678

AlogP: 4.10

#Rotatable Bonds: 5

Polar Surface Area: 101.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.92

CX Basic pKa: 2.98

CX LogP: 4.01

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.54

References

1. Helal MH, Salem MA, El-Gaby MS, Aljahdali M..  (2013)  Synthesis and biological evaluation of some novel thiazole compounds as potential anti-inflammatory agents.,  65  [PMID:23787438] [10.1016/j.ejmech.2013.04.005]

Source

Source(1):

• Scientific Literature