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]
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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
CAS Number: 232271-19-1
TTD ID: D02WII
VARIDT ID: DR01351

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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.