Details of the Drug

General Information of Drug (ID: DMVFGWM)

Drug Name

PD-131112

Synonyms

7-[(3S)-3-Aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; 1,8-Naphthyridine-3-carboxylic acid, 7-[(3S)-3-amino-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-; (S)-7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid; 127967-03-7; 7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; ci-990; 1,8-Naphthyridine-3-carboxylic acid, 7-((3S)-3-amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-; CI-990 (Hydrochloride); AC1L2I3J; CHEMBL51678; PD131628; CI-990; [S-(R*,R*)]-7-[3-(2-Aminopropanamido)-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; (S,S)-7-[3-(Alanylamino)-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; 122536-20-3; PD-131628

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

403.4

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C19H22FN5O4
IUPAC Name: 7-[(3S)-3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Canonical SMILES: C[C@@H](C(=O)N[C@H]1CCN(C1)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F)N
InChI: InChI=1S/C19H22FN5O4/c1-9(21)18(27)22-10-4-5-24(7-10)17-14(20)6-12-15(26)13(19(28)29)8-25(11-2-3-11)16(12)23-17/h6,8-11H,2-5,7,21H2,1H3,(H,22,27)(H,28,29)/t9-,10-/m0/s1
InChIKey: ZVZRDFTXNAZBOX-UWVGGRQHSA-N

Cross-matching ID

PubChem CID: 9953002
TTD ID: D09KXA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DNA gyrase (Bact gyrase)	TTN6J5F	GYRA_STAAU ; GYRB_STAAU	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 800001614)
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.