Details of the Drug

General Information of Drug (ID: DM87ZWP)

Drug Name

DU-1777

Synonyms

DU 1777; AC1MIWBL; du1777; 1-(N2-Nicotinoyl-L-lysyl-gamma-D-glutamyl)octahydro-1H-indole-2-carboxylic acid; 5-(2-Carboxyoctahydro-1H-indol-1-yl)-5-oxo-N-(N2-(3-pyridinylcarbonyl)-L-lysyl)-D-norvaline (2S-(2alpha,3abeta,7abeta))-; (2S,3aS,7aS)-1-[(2R)-2-[[(2S)-6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-5-hydroxy-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid; D-Norvaline, 5-(2-carboxyoctahydro-1H-indol-1-yl)-5-oxo-N-(N2-(3-pyridinylcarbonyl)-L-lysyl)-, (2S-(2alpha,3abeta,7abeta))-

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

531.6

Logarithm of the Partition Coefficient (xlogp)

-1.8

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C26H37N5O7
IUPAC Name: (2S,3aS,7aS)-1-[(2R)-2-[[(2S)-6-amino-2-(pyridine-3-carbonylamino)hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Canonical SMILES: C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C3=CN=CC=C3)C(=O)O
InChI: InChI=1S/C26H37N5O7/c27-12-4-3-8-18(29-23(34)17-7-5-13-28-15-17)24(35)30-19(10-11-22(32)33)25(36)31-20-9-2-1-6-16(20)14-21(31)26(37)38/h5,7,13,15-16,18-21H,1-4,6,8-12,14,27H2,(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t16-,18-,19+,20-,21-/m0/s1
InChIKey: NDXIQTFRXMWLEQ-RQUKQETFSA-N

Cross-matching ID

PubChem CID: 3081108
CAS Number: 116662-73-8
TTD ID: D05COG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Hypertension

ICD Disease Classification

BA00-BA04

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06

Molecular Expression Atlas (MEA)

MEA Detail

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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 800002041)
2	Antihypertensive properties of a new long-acting angiotensin converting enzyme inhibitor in renin-dependent and independent hypertensive models. Arzneimittelforschung. 1995 Aug;45(8):853-8.