Details of the Drug

General Information of Drug (ID: DMLW7TV)

Drug Name
(Tert-Butyloxycarbonyl)-Alanyl-Alanyl-Amine
Synonyms
(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE; Boc-Ala-Ala-NH2; AC1NUZE3; SCHEMBL4327766; CTK5J1322; DB03757; 41036-24-2; N-(tert-butoxycarbonyl)-L-alanyl-L-alaninamide; tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
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) 259.3
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H21N3O4
IUPAC Name
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Canonical SMILES
C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7-/m0/s1
InChIKey
OAXZAMSRJZWMEV-BQBZGAKWSA-N
Cross-matching ID
PubChem CID
5497045
CAS Number
41036-24-2
DrugBank ID
DB03757
TTD ID
D05UHB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Pancreatic elastase 1 (CELA1) TT3NKIB CELA1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Pancreatic elastase 1 (CELA1) DTT CELA1 8.56E-02 0.06 0.25
Pancreatic elastase 1 (CELA1) DTT CELA1 3.82E-02 0.19 0.7
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.