Compound information

Natural Products
NACP161378
Molecular Formula
C29H40N6O6
Molecular Weight
568.300933 g/mol
Structure
IUPAC Name
2-[[2-[[2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoic acid
InChI
InChI=1S/C29H40N6O6/c1-19(2)16-23(25(36)33-22(27(38)39)14-9-15-32-28(30)31)34-26(37)24(17-20-10-5-3-6-11-20)35-29(40)41-18-21-12-7-4-8-13-21/h3-8,10-13,19,22-24H,9,14-18H2,1-2H3,(H,33,36)(H,34,37)(H,35,40)(H,38,39)(H4,30,31,32)
InChI Key
YIYMRLVKQIKDBH-UHFFFAOYSA-N
SMILES
O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CC(C)C)CC=2C=CC=CC2
CAS
SuperClass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
SubClass
Amino acids, peptides, and analogues
Source
CNP0023108

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 41 Ring Count 2
Heteroatom Count 12 Rotatable Bond Count 16
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 7
Topological Polar Surface Area 195.73 Å2 LogP 1.614
LogS -2.69 LogD 1.201


Absorption

Property Value Property Value
Pgp inhibitor 0.011 Pgp substrate 0.99
HIA 0.0 F20 % 0.48
F30 % 0.0 Caco-2 -6.699
MDCK -5.821


Distribution

Property Value Property Value
BBB Penetration 0.67 PPB 87.851
VD 0.46 Fu 0.788


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.001 CYP1A2 substrate 0.5
CYP2A6 substrate 0.292 CYP2B6 substrate 0.344
CYP2C19 inhibitor 0.038 CYP2C19 substrate 0.227
CYP2C8 substrate 0.452 CYP2C9 inhibitor 0.143
CYP2C9 substrate 0.058 CYP2D6 inhibitor 0.026
CYP2D6 substrate 0.174 CYP2E1 substrate 0.347
CYP3A4 inhibitor 0.073 CYP3A4 substrate 0.102


Excretion

Property Value Property Value
T1/2 0.779 CL 2.124


Toxicity

Property Value Property Value
hERG Blockers 0.149 Hepatotoxicity 0.905
Mutagenicity 0.016 Rat Oral Acute Toxicity 0.371
FDAMDD 0.086 Skin Sensitization 0.0
Carcinogenicity 0.0 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.046


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.834 IGC50 2.681
LC50FM 2.983 LC50DM 4.02


Tox21 Pathway

Property Value Property Value
NR-AR 0.347 NR-AR-LBD 0.278
NR-AhR 0.003 NR-Aromatase 0.026
NR-ER 0.292 NR-ER-LBD 0.359
NR-PPAR-gamma 0.51 SR-ARE 0.341
SR-ATAD5 0.355 SR-HSE 0.122
SR-MMP 0.018 SR-p53 0.046


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