Details of the Drug

General Information of Drug (ID: DMOKVAT)

Drug Name

Benzyl 4-aminobutyl(3-aminopropyl)carbamate

Synonyms

Benzyl 4-aminobutyl(3-aminopropyl)carbamate; CHEMBL418644; NSC685957; benzyl N-(4-aminobutyl)-N-(3-aminopropyl)carbamate; AC1L8YAY; SCHEMBL7535687; CTK8D1272; ZINC1650370; BDBM50184788; NSC-685957; NCI60_030939; benzyl(4-aminobutyl)(3-aminopropyl)carbamate; 3-Aminopropyl(4-aminobutyl)carbamic acid benzyl ester; (4-Amino-butyl)-(3-amino-propyl)-carbamic acid benzyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

279.38

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H25N3O2
IUPAC Name: benzyl N-(4-aminobutyl)-N-(3-aminopropyl)carbamate
Canonical SMILES: C1=CC=C(C=C1)COC(=O)N(CCCCN)CCCN
InChI: InChI=1S/C15H25N3O2/c16-9-4-5-11-18(12-6-10-17)15(19)20-13-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13,16-17H2
InChIKey: ADDDUQKJZAGBIG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 389610
TTD ID: D0U8ZQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic NMDA 1 (NMDAR1)	TTLD29N	NMDZ1_HUMAN	Inhibitor	[1]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A)	TTKJEMQ	NMDE1_HUMAN	Inhibitor	[1]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)	TTN9D8E	NMDE2_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Polyamines and the NMDA receptor: modifying intrinsic activities with aromatic substituents. Bioorg Med Chem Lett. 2006 Jun 1;16(11):2837-41.