Compound information

Natural Products
ZC946524
Molecular Formula
C18H23N5O2
Molecular Weight
341.185174976 g/mol
Structure
IUPAC Name
N-(6-methoxy-3-pyridyl)-4-(3-pyridylmethyl)-1,4-diazepane-1-carboxamide
InChI
InChI=1S/C18H23N5O2/c1-25-17-6-5-16(13-20-17)21-18(24)23-9-3-8-22(10-11-23)14-15-4-2-7-19-12-15/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,21,24)
InChI Key
MLGCFNLKFHATFP-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)N2CCCN(Cc3cccnc3)CC2)cn1
Source
ZINC000299786508

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 70.59 Å2 LogP 1.395
LogS -1.864 LogD 1.994


Absorption

Property Value Property Value
Pgp inhibitor 0.062 Pgp substrate 0.825
HIA 0.94 F20 % 0.853
F30 % 0.399 Caco-2 -4.884
MDCK -5.182


Distribution

Property Value Property Value
BBB Penetration 0.672 PPB 63.782
VD 1.365 Fu 0.34


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.113 CYP1A2 substrate 0.745
CYP2A6 substrate 0.76 CYP2B6 substrate 0.774
CYP2C19 inhibitor 0.157 CYP2C19 substrate 0.78
CYP2C8 substrate 0.826 CYP2C9 inhibitor 0.478
CYP2C9 substrate 0.288 CYP2D6 inhibitor 0.79
CYP2D6 substrate 0.999 CYP2E1 substrate 0.65
CYP3A4 inhibitor 0.571 CYP3A4 substrate 0.989


Excretion

Property Value Property Value
T1/2 0.79 CL 12.103


Toxicity

Property Value Property Value
hERG Blockers 0.282 Hepatotoxicity 0.27
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.758
FDAMDD 0.594 Skin Sensitization 0.889
Carcinogenicity 0.052 Eye Corrosion 0.004
Eye Irritation 0.001 Respiratory Toxicity 0.908


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.445 IGC50 2.224
LC50FM -2.981 LC50DM -4.892


Tox21 Pathway

Property Value Property Value
NR-AR 0.275 NR-AR-LBD 0.215
NR-AhR 0.608 NR-Aromatase 0.024
NR-ER 0.375 NR-ER-LBD 0.304
NR-PPAR-gamma 0.128 SR-ARE 0.782
SR-ATAD5 0.448 SR-HSE 0.126
SR-MMP 0.016 SR-p53 0.072


Similar covalent inhibitors

CI001874

Similarity Score: 0.53

CI001030

Similarity Score: 0.51

CI001272

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.