Details of the Drug

General Information of Drug (ID: DMI9RLZ)

Drug Name

[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala

Synonyms

[2(R,S)-2-Sulfanylheptanoyl]-phe-ala; [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA; TI1; AC1NRDCJ; 1qf1; DB02597; N-[(2S)-2-sulfanylheptanoyl]-L-phenylalanyl-L-alanine; N-[N-[(S)-2-Mercaptoheptanoyl]-L-phenylalanyl]-L-alanine; (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid; (2S)-2-[(2S)-3-phenyl-2-[(2S)-2-sulfanylheptanamido]propanamido]propanoic

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): 1

Molecular Weight (mw)

380.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H28N2O4S
IUPAC Name: (2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid
Canonical SMILES: CCCCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)O)S
InChI: InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1
InChIKey: GOIYKVXXGCPHQU-BPUTZDHNSA-N

Cross-matching ID

PubChem CID: 5289469
DrugBank ID: DB02597
TTD ID: D09SZG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutral endopeptidase (MME)	TT5TKPM	NEP_HUMAN	Inhibitor	[2]
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.
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.