UCSF

ZINC00592419

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 26 Yes

Popular Name: Roflumilast Roflumilast

Find On: PubMed — Wikipedia — Google

CAS Numbers: 162401-32-3 , [162401-32-3]

Other Names:

ast

119229-64-0

119229-65-1

162401-32-3

162401-32-3; D05744; Daliresp (TN); Roflumilast (JAN/USAN/INN)

1H-Indol-1-amine, N-(3-fluoro-4-pyridinyl)-3-methyl-N-propyl-

1H-Indol-1-amine, N-(3-fluoro-4-pyridinyl)-3-methyl-N-propyl-, monohydrochloride

1xmu

1xoq

3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE

3-cyclopropylmethoxy-4-difluoromethoxy-N-(3,5-di-chloropyrid-4-yl)benzamide

3-Cyclopropylmethoxy-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide

3-Cyclopropylmethoxy-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide; B9302-107; BY217; BYK20869; Benzamide, 3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-; Daxas; LS-26272; Roflumilast; Roflumilast [USAN]

AC1L9MU7

AC1MIWGX

AKOS005146309

APTA-2217

B9302-107

B9302-107; BY-217; BYK-20869

Benzamide, 3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-

BY-217

BY217

BYK20869

C424423

CHEBI:47657

CHEMBL193240

CID3081185

CID449193

D05744

Daliresp

Daxas

DCL000580

DCL000896

DCL000964

EN002124

FDA

HP 184

HP-184

INN

Libertek

LS-26272

MFCD00938270

N-(3-Fluoro-4-pyridinyl)-3-methyl-N-propyl-1H-indol-1-amine

N-(3-fluoropyridin-4-yl)-3-methyl-N-propylindol-1-amine

N-(n-Propyl)-3-fluoro-4-pyridinyl-1H-3-methylindol-1-amine hydrochloride

NERI IV

Nerispirdine

Nerispirdine hydrochloride

ROF

Roflumilast (Daxas)

Roflumilast (FDA

Roflumilast (INN

Roflumilast (JAN/USAN/INN)

Roflumilast [USAN]

roflumilast; roflumilastum

S2131_Selleck

UNII-0P6C6ZOP5U

UNII-G7M7YWO6CG

USAN)

ZINC00592419

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.26 8.04 -10.47 1 5 0 60 403.212 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.20e-03 g/l DrugBank-approved
Target PDE Selleck Chemicals
UniProt Database Links PDE4A_HUMAN ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 3 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 0.59 0.50 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 0.398107171 0.51 Binding ≤ 1μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 0.8 0.49 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 0.27 0.52 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 0.59 0.50 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 0.398107171 0.51 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 0.8 0.49 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 0.27 0.52 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 0.1 0.54 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
DARPP-32 events
G alpha (s) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )