Details of the Drug

General Information of Drug (ID: DMWD39E)

Drug Name
TR-14035
Synonyms
232271-19-1; TR-14035; (S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid; CHEMBL91485; N-(2,6-DICHLOROBENZOYL)-4-(2,6-DIMETHOXYPHENYL)-L-PHENYLALANINE; C24H21Cl2NO5; DRSJLVGDSNWQBI-SFHVURJKSA-N; TR 14035; SCHEMBL1222491; BDBM16801; CTK8C1530; MolPort-023-334-229; ZINC1490484; ANW-66841; N-Acyl-4-arylphenylalanine analogue.; AKOS016008162; CS-1812; CS-W000631; MP-2027; NCGC00390619-01; SB683698; HY-15770; AK-95353; AJ-26339; KB-210922; TC-155586; AB0077984; AX8237663; ST24020804; Z4458
Indication
Disease Entry ICD 11 Status REF
Multiple sclerosis 8A40 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 474.3
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H21Cl2NO5
IUPAC Name
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
Canonical SMILES
COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
InChIKey
DRSJLVGDSNWQBI-SFHVURJKSA-N
Cross-matching ID
PubChem CID
9912743
ChEBI ID
CHEMBL91485
CAS Number
232271-19-1
TTD ID
D02WII
VARIDT ID
DR01351
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-4/beta-1 (ITGA4/B1) TT6S84X ITA4_HUMAN-ITB1_HUMAN Modulator [2]
Integrin alpha-4/beta-7 (ITGA4/B7) TT7ZMI1 ITA4_HUMAN-ITB7_HUMAN Modulator [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Organic anion transporting polypeptide 1A2 (SLCO1A2) DTE2B1D SO1A2_HUMAN Substrate [3]
Organic anion transporting polypeptide 1B1 (SLCO1B1) DT3D8F0 SO1B1_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 08 Disease of the nervous system
Disease Class ICD-11: 8A40 Multiple sclerosis
The Studied Tissue Plasmacytoid dendritic cells
The Studied Disease Multiple sclerosis [ICD-11:8A40]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Organic anion transporting polypeptide 1A2 (SLCO1A2) DTP OATP1A2 6.43E-01 -3.17E-02 -2.27E-01
Organic anion transporting polypeptide 1B1 (SLCO1B1) DTP OATP1B1 3.23E-01 6.36E-02 5.84E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800012563)
2 Pharmacokinetics and metabolism of TR-14035, a novel antagonist of a4ss1/a4ss7 integrin mediated cell adhesion, in rat and dog. Xenobiotica. 2005 Apr;35(4):373-89.
3 Characterization of hepatobiliary transport systems of a novel alpha4beta1/alpha4beta7 dual antagonist, TR-14035. Pharm Res. 2006 Nov;23(11):2646-56.
4 Cellular entry of thyroid hormones by organic anion transporting polypeptides. Best Pract Res Clin Endocrinol Metab. 2007 Jun;21(2):209-21.