Details of the Drug

General Information of Drug (ID: DM68RPD)

Drug Name

L-valine

Synonyms

L-valine; valine; 72-18-4; (S)-Valine; H-Val-OH; (S)-2-Amino-3-methylbutanoic acid; 2-Amino-3-methylbutyric acid; (2S)-2-amino-3-methylbutanoic acid; (S)-2-Amino-3-methylbutyric acid; L-alpha-Amino-beta-methylbutyric acid; Valinum [Latin]; Valina [Spanish]; Valine (VAN); Valine [USAN:INN]; Butanoic acid, 2-amino-3-methyl-; VALINE, L-; L(+)-alpha-Aminoisovaleric acid; (S)-alpha-Amino-beta-methylbutyric acid; Butanoic acid, 2-amino-3-methyl-, (S)-; 2-Amino-3-methylbutyric acid, (S)-; 2-Amino-3-methylbutanoic acid, (S)-; L-valin

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

117.15

Topological Polar Surface Area (xlogp)

-2.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption: The drug is absorbed from the small intestine by a sodium dependent active transport process [2]
Metabolism: The drug is metabolized via the hepatic [2]

Chemical Identifiers

Formula: C5H11NO2
IUPAC Name: (2S)-2-amino-3-methylbutanoic acid
Canonical SMILES: CC(C)[C@@H](C(=O)O)N
InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N

Cross-matching ID

PubChem CID: 6287
ChEBI ID: CHEBI:16414
CAS Number: 72-18-4
DrugBank ID: DB00161
TTD ID: D0LL5V
VARIDT ID: DR00236
INTEDE ID: DR0996

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
L-type amino acid transporter 3 (SLC43A1)	DTBMSWG	LAT3_HUMAN	Substrate	[3]
L-type amino acid transporter 4 (SLC43A2)	DTK02I1	LAT4_HUMAN	Substrate	[4]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytosolic branched aminotransferase (BCAT1)	DE9B45K	BCAT1_HUMAN	Substrate	[5]
Propionyl-CoA carboxylase beta (PCCB)	DESWQMH	PCCB_HUMAN	Substrate	[6]
Valyl-tRNA synthetase (VARS)	DEUPF5K	SYVC_HUMAN	Substrate	[7]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4794).
2	FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
3	Identification of a novel system L amino acid transporter structurally distinct from heterodimeric amino acid transporters. J Biol Chem. 2003 Oct 31;278(44):43838-45.
4	Anticipation of food intake induces phosphorylation switch to regulate basolateral amino acid transporter LAT4 (SLC43A2) function. J Physiol. 2019 Jan;597(2):521-542.
5	Purification, crystallization and preliminary X-ray crystallographic analysis of branched-chain aminotransferase from Deinococcus radiodurans. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2007 Jun 1;63(Pt 6):492-4.
6	How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
7	A present-day aminoacyl-tRNA synthetase with ancestral editing properties. RNA. 2007 Jan;13(1):15-21.