Compound information

Natural Products
ZC202565
Molecular Formula
C18H26N4O4
Molecular Weight
362.195405312 g/mol
Structure
IUPAC Name
benzyl (2R)-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-/m1/s1
InChI Key
SMLBZHDLCNIUGA-HUUCEWRRSA-N
SMILES
CC(C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NN
Source
ZINC000001659835

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 0.92
LogS -2.909 LogD 1.381


Absorption

Property Value Property Value
Pgp inhibitor 0.177 Pgp substrate 0.143
HIA 0.968 F20 % 0.989
F30 % 0.358 Caco-2 -4.955
MDCK -5.063


Distribution

Property Value Property Value
BBB Penetration 0.069 PPB 23.541
VD 0.682 Fu 0.243


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.006 CYP1A2 substrate 0.615
CYP2A6 substrate 0.583 CYP2B6 substrate 0.557
CYP2C19 inhibitor 0.288 CYP2C19 substrate 0.711
CYP2C8 substrate 0.642 CYP2C9 inhibitor 0.073
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.004
CYP2D6 substrate 0.581 CYP2E1 substrate 0.39
CYP3A4 inhibitor 0.973 CYP3A4 substrate 0.992


Excretion

Property Value Property Value
T1/2 0.825 CL 6.107


Toxicity

Property Value Property Value
hERG Blockers 0.009 Hepatotoxicity 0.891
Mutagenicity 0.996 Rat Oral Acute Toxicity 0.261
FDAMDD 0.16 Skin Sensitization 0.348
Carcinogenicity 0.086 Eye Corrosion 0.001
Eye Irritation 0.105 Respiratory Toxicity 0.676


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.72 IGC50 2.525
LC50FM 2.601 LC50DM 4.263


Tox21 Pathway

Property Value Property Value
NR-AR 0.267 NR-AR-LBD 0.321
NR-AhR 0.284 NR-Aromatase 0.026
NR-ER 0.33 NR-ER-LBD 0.325
NR-PPAR-gamma 0.186 SR-ARE 0.043
SR-ATAD5 0.314 SR-HSE 0.078
SR-MMP 0.01 SR-p53 0.031


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Similar covalent drugs

No similar covalent drugs found for this compound.