Details of the Drug

General Information of Drug (ID: DM9P7Z2)

Drug Name

CD-349

Synonyms

CD-349; CD 349; 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(nitrooxy)propyl 3-(nitrooxy)propyl ester; 2-Nitratopropyl 3-nitratopropyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; AC1L3OLK; SCHEMBL7376581; AC1Q63B2; 2-(nitrooxy)propyl 3-(nitrooxy)propyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; LS-186864; LS-187520; 5-O-(2-nitrooxypropyl) 3-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

524.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C21H24N4O12
IUPAC Name: 5-O-(2-nitrooxypropyl) 3-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCC(C)O[N+](=O)[O-])C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCCO[N+](=O)[O-]
InChI: InChI=1S/C21H24N4O12/c1-12(37-25(32)33)11-35-21(27)18-14(3)22-13(2)17(20(26)34-8-5-9-36-24(30)31)19(18)15-6-4-7-16(10-15)23(28)29/h4,6-7,10,12,19,22H,5,8-9,11H2,1-3H3
InChIKey: QSTCLWROWBZZLA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 119325
CAS Number: 88594-08-5
TTD ID: D00ECB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium channel unspecific (CaC)	TT5HONZ	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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 800000220)
2	A new Ca-antagonist, CD-349, binding to the Ca-channel of rat myocardium and brain and hog coronary artery. Jpn J Pharmacol. 1988 Dec;48(4):453-62.