Compound information

Natural Products
ZC202486
Molecular Formula
C18H26N4O4
Molecular Weight
362.195405312 g/mol
Structure
IUPAC Name
benzyl (2S)-2-[[(1R)-1-(hydrazinecarbonyl)-2-methyl-propyl]carbamoyl]pyrrolidine-1-carboxylate
InChI
InChI=1S/C18H26N4O4/c1-12(2)15(17(24)21-19)20-16(23)14-9-6-10-22(14)18(25)26-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11,19H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+/m0/s1
InChI Key
SMLBZHDLCNIUGA-LSDHHAIUSA-N
SMILES
CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NN
Source
ZINC000001659837

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 26 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 113.76 Å2 LogP 0.937
LogS -2.797 LogD 1.315


Absorption

Property Value Property Value
Pgp inhibitor 0.318 Pgp substrate 0.372
HIA 0.966 F20 % 0.992
F30 % 0.315 Caco-2 -4.869
MDCK -5.397


Distribution

Property Value Property Value
BBB Penetration 0.1 PPB 28.46
VD 0.641 Fu 0.306


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.002 CYP1A2 substrate 0.678
CYP2A6 substrate 0.661 CYP2B6 substrate 0.627
CYP2C19 inhibitor 0.138 CYP2C19 substrate 0.885
CYP2C8 substrate 0.748 CYP2C9 inhibitor 0.197
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.017
CYP2D6 substrate 0.789 CYP2E1 substrate 0.241
CYP3A4 inhibitor 0.79 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.765 CL 7.289


Toxicity

Property Value Property Value
hERG Blockers 0.006 Hepatotoxicity 0.806
Mutagenicity 0.991 Rat Oral Acute Toxicity 0.256
FDAMDD 0.271 Skin Sensitization 0.026
Carcinogenicity 0.093 Eye Corrosion 0.001
Eye Irritation 0.151 Respiratory Toxicity 0.667


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.473 IGC50 2.318
LC50FM 2.529 LC50DM 4.362


Tox21 Pathway

Property Value Property Value
NR-AR 0.164 NR-AR-LBD 0.246
NR-AhR 0.524 NR-Aromatase 0.04
NR-ER 0.311 NR-ER-LBD 0.316
NR-PPAR-gamma 0.191 SR-ARE 0.049
SR-ATAD5 0.313 SR-HSE 0.131
SR-MMP 0.076 SR-p53 0.019


Similar covalent inhibitors

CI000824

Similarity Score: 0.65

CI000827

Similarity Score: 0.65

CI000373

Similarity Score: 0.62

CI000823

Similarity Score: 0.61

CI000826

Similarity Score: 0.60

CI000371

Similarity Score: 0.57

CI000329

Similarity Score: 0.56

CI000344

Similarity Score: 0.56

CI000825

Similarity Score: 0.56

CI000334

Similarity Score: 0.54

CI000336

Similarity Score: 0.54

CI000338

Similarity Score: 0.54

CI000349

Similarity Score: 0.54

CI000353

Similarity Score: 0.54

CI000387

Similarity Score: 0.54

CI000671

Similarity Score: 0.54

CI000325

Similarity Score: 0.53

CI000335

Similarity Score: 0.53

CI000339

Similarity Score: 0.53

CI000345

Similarity Score: 0.53

CI000378

Similarity Score: 0.53

CI000073

Similarity Score: 0.52

CI000346

Similarity Score: 0.52

CI000347

Similarity Score: 0.52

CI005307

Similarity Score: 0.51

CI001055

Similarity Score: 0.51

CI001672

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.