Compound information

Natural Products
NACP65968
Molecular Formula
C26H40N6O6
Molecular Weight
532.300933 g/mol
Structure
IUPAC Name
2-[[1-[2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]piperidine-4-carbonyl]amino]-5-guanidino-pentanoic acid
InChI
InChI=1S/C26H40N6O6/c1-17(2)15-21(31-26(37)38-16-18-7-4-3-5-8-18)23(34)32-13-10-19(11-14-32)22(33)30-20(24(35)36)9-6-12-29-25(27)28/h3-5,7-8,17,19-21H,6,9-16H2,1-2H3,(H,30,33)(H,31,37)(H,35,36)(H4,27,28,29)
InChI Key
KFDGYYKEYONTAZ-UHFFFAOYSA-N
SMILES
O=C(OCC=1C=CC=CC1)NC(C(=O)N2CCC(C(=O)NC(C(=O)O)CCCNC(=N)N)CC2)CC(C)C
CAS
SuperClass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
SubClass
Amino acids, peptides, and analogues
Source
CNP0341668

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 38 Ring Count 2
Heteroatom Count 12 Rotatable Bond Count 13
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 6
Topological Polar Surface Area 186.94 Å2 LogP 0.264
LogS -2.59 LogD 0.816


Absorption

Property Value Property Value
Pgp inhibitor 0.007 Pgp substrate 0.999
HIA 0.0 F20 % 0.882
F30 % 0.0 Caco-2 -6.854
MDCK -5.906


Distribution

Property Value Property Value
BBB Penetration 0.725 PPB 70.021
VD 0.237 Fu 0.551


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.353
CYP2A6 substrate 0.172 CYP2B6 substrate 0.398
CYP2C19 inhibitor 0.031 CYP2C19 substrate 0.248
CYP2C8 substrate 0.428 CYP2C9 inhibitor 0.235
CYP2C9 substrate 0.037 CYP2D6 inhibitor 0.011
CYP2D6 substrate 0.176 CYP2E1 substrate 0.261
CYP3A4 inhibitor 0.03 CYP3A4 substrate 0.117


Excretion

Property Value Property Value
T1/2 0.686 CL 2.963


Toxicity

Property Value Property Value
hERG Blockers 0.199 Hepatotoxicity 0.342
Mutagenicity 0.013 Rat Oral Acute Toxicity 0.049
FDAMDD 0.15 Skin Sensitization 0.001
Carcinogenicity 0.002 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.072


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.41 IGC50 2.053
LC50FM -2.661 LC50DM 1.244


Tox21 Pathway

Property Value Property Value
NR-AR 0.389 NR-AR-LBD 0.289
NR-AhR 0.003 NR-Aromatase 0.022
NR-ER 0.325 NR-ER-LBD 0.374
NR-PPAR-gamma 0.379 SR-ARE 0.217
SR-ATAD5 0.315 SR-HSE 0.175
SR-MMP 0.008 SR-p53 0.053


Similar covalent inhibitors

CI005318

Similarity Score: 0.66

CI005306

Similarity Score: 0.59

CI005304

Similarity Score: 0.55

CI005320

Similarity Score: 0.55

CI005326

Similarity Score: 0.55

CI005307

Similarity Score: 0.53

CI005319

Similarity Score: 0.53

CI005322

Similarity Score: 0.53

CI005321

Similarity Score: 0.52

CI005327

Similarity Score: 0.52

CI005328

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.