diethyl 2,2'-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(4-amino-3-phenyl-2,3-dihydrothiazole-5-carboxylate)

ID: ALA2286518

Chembl Id: CHEMBL2286518

PubChem CID: 76312881

Max Phase: Preclinical

Molecular Formula: C26H28N6O4S2

Molecular Weight: 552.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1s/c(=N\CC/N=c2/sc(C(=O)OCC)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N

Standard InChI:  InChI=1S/C26H28N6O4S2/c1-3-35-23(33)19-21(27)31(17-11-7-5-8-12-17)25(37-19)29-15-16-30-26-32(18-13-9-6-10-14-18)22(28)20(38-26)24(34)36-4-2/h5-14H,3-4,15-16,27-28H2,1-2H3/b29-25-,30-26+

Standard InChI Key:  HGMNQASBZXAGHC-ZUSIYWPSSA-N

Alternative Forms

1. Parent:

   

   ALA2286518

   Ethyl 4-amino-2-[2-[(4-amino-5-ethoxycarbonyl-3-phenyl-1,3-thiazol-2-ylidene)amino]ethylimino]-3-phenyl-1,3-thiazole-5-carboxylate

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

Calculated Properties

Molecular Weight: 552.68

Molecular Weight (Monoisotopic): 552.1613

AlogP: 3.41

#Rotatable Bonds: 9

Polar Surface Area: 139.22

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.61

CX LogP: 4.99

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.71

References

1. Liu J, Liang Y, He H.  (2013)  Synthesis, characterization and herbicidal activity of new thiazoline derivatives,  24  (3): [10.1016/j.cclet.2013.01.036]

Source

Source(1):

• Scientific Literature