Compound information

Natural Products
ZC3408059
Molecular Formula
C31H26N6O4S2
Molecular Weight
610.145695312 g/mol
Structure
IUPAC Name
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[4-[[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]methyl]phenyl]urea
InChI
InChI=1S/C31H26N6O4S2/c1-40-22-11-13-24-26(16-22)42-30(34-24)36-28(38)32-20-7-3-18(4-8-20)15-19-5-9-21(10-6-19)33-29(39)37-31-35-25-14-12-23(41-2)17-27(25)43-31/h3-14,16-17H,15H2,1-2H3,(H2,32,34,36,38)(H2,33,35,37,39)
InChI Key
BGSYKVXEYOUTLW-UHFFFAOYSA-N
SMILES
COc1ccc2nc(NC(=O)Nc3ccc(Cc4ccc(NC(=O)Nc5nc6ccc(OC)cc6s5)cc4)cc3)sc2c1
Source
ZINC000005648411

Warheads

Urea carbonyl
Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 43 Ring Count 6
Heteroatom Count 12 Rotatable Bond Count 8
Hydrogen Bond Acceptor Count 8 Hydrogen Bond Donor Count 4
Topological Polar Surface Area 126.5 Å2 LogP 6.355
LogS -6.663 LogD 5.371


Absorption

Property Value Property Value
Pgp inhibitor 0.997 Pgp substrate 0.671
HIA 0.953 F20 % 0.974
F30 % 0.029 Caco-2 -5.132
MDCK -4.81


Distribution

Property Value Property Value
BBB Penetration 0.001 PPB 96.697
VD 0.701 Fu 2.478


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.018 CYP1A2 substrate 0.834
CYP2A6 substrate 0.255 CYP2B6 substrate 0.493
CYP2C19 inhibitor 0.867 CYP2C19 substrate 0.924
CYP2C8 substrate 0.941 CYP2C9 inhibitor 0.382
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.773
CYP2D6 substrate 0.703 CYP2E1 substrate 0.492
CYP3A4 inhibitor 0.476 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.195 CL 3.993


Toxicity

Property Value Property Value
hERG Blockers 0.033 Hepatotoxicity 0.998
Mutagenicity 0.21 Rat Oral Acute Toxicity 0.001
FDAMDD 0.895 Skin Sensitization 0.33
Carcinogenicity 0.777 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.128


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.62 IGC50 4.844
LC50FM -6.644 LC50DM 4.444


Tox21 Pathway

Property Value Property Value
NR-AR 0.678 NR-AR-LBD 0.471
NR-AhR 0.999 NR-Aromatase 0.027
NR-ER 0.883 NR-ER-LBD 0.722
NR-PPAR-gamma 0.765 SR-ARE 0.953
SR-ATAD5 0.939 SR-HSE 0.031
SR-MMP 0.98 SR-p53 0.965


Similar covalent inhibitors

CI005362

Similarity Score: 0.59

CI005366

Similarity Score: 0.59

CI005367

Similarity Score: 0.57

CI005365

Similarity Score: 0.56

CI005363

Similarity Score: 0.55

CI005364

Similarity Score: 0.55



Similar covalent drugs

No similar covalent drugs found for this compound.