Details of the Drug

General Information of Drug (ID: DMGXSTB)

Drug Name

TI3

Synonyms

RB106; CHEMBL419499; [(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE); TI3; 1qf2; AC1L9LL2; BDBM50051785; DB02669; N-[(S)-2-Mercapto-3-phenylpropionyl]-Gly-[(5R)-5-phenyl-L-Pro-]-OH; N-[(2S)-3-phenyl-2-sulfanylpropanoyl]glycyl-(5R)-5-phenyl-L-proline; (2S,5R)-5-phenyl-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid; (2S,5R)-1-[2-((S)-2-Mercapto-3-phenyl-propionylamino)-acetyl]-5-phenyl-pyrrolidine-2-carboxylic acid

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

412.5

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C22H24N2O4S
IUPAC Name: (2S,5R)-5-phenyl-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
Canonical SMILES: C1C[C@H](N([C@H]1C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)S)C(=O)O
InChI: InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
InChIKey: ZWDQTNWLXALTOV-QYZOEREBSA-N

Cross-matching ID

PubChem CID: 448087
DrugBank ID: DB02669
TTD ID: D0E7UW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Identification of potent nontoxic poly(ADP-Ribose) polymerase-1 inhibitors: chemopotentiation and pharmacological studies. Clin Cancer Res. 2003 Jul;9(7):2711-8.