UCSF

ZINC22002214

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 20 Yes

Popular Name: Molindone hydrochloride Molindone hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 15622-65-8 , 15622-65-8; 7416-34-4 , 7416-34-4 , [15622-65-8] , [7416-34-4]

Other Names:

(+-)-molindone

(+-)-Molindone; 3-Ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-4H-indol-4-one; 3-Ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)indol-4(5H)-one; 4H-Indol-4-one, 3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-; C16H24N2O2; HSDB 31

(+-)-molindone;Molindona [inn-spanish];Molindonum [inn-latin]

15622-65-8 (mono-hydrochloride)

15622-65-8; D00796; Moban (TN); Molindone hydrochloride (USP)

3-Ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-4H-indol-4-one

3-Ethyl-2-Methyl-5-(4-Morpholin-4-Iumylmethyl)-1,5,6,7-Tetrahydroindol-4-One Chloride; 3-Ethyl-6,7-Dihydro-2-Methyl-5-(Morpholinomethyl)Indol-4(5H)-One Monohydrochloride; 3-Ethyl-6,7-Dihydro-2-Methyl-5-Morpholinomethylindol-4(5H)-One Hydrochloride;3-Ethyl

3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydro-4H-indol-4-one

3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one

3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one hydrochloride

3-Ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)indol-4(5H)-one

3-Ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)indol-4(5H)-one monohydrochloride; 3-Ethyl-6,7-dihydro-2-methyl-5-morpholinomethylindol-4(5H)-one hydrochloride; 4H-Indol-4-one, 3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-, monohydrochlori

4H-Indol-4-one, 3-ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-

65973-37-7

7416-34-4

7416-34-4; C07230; Molindone

7416-34-4; D08226; Molindone (INN)

AB00514709

AC-7052

AC1L2N2H

AC1Q2SRY

AC1Q6J6B

BPBio1_001374

BRD-A65280694-003-03-8

BSPBio_001249

C07230

C16H24N2O2

CHEBI:103799

CHEMBL460

CID23897

CPD000499578; Moban; Molindone hydrochloride; SAM002548933

CPD000499578; Moban; SAM002548933

D08226

DAP000979

DB01618

EN-1733A

HSDB 3131

I14-11948

Indol-4(5H)-one, 3-ethyl-6,7-dihydro-2-methyl-5-(morpholinomethyl)-

INN); Molindone HCl (FDA

INN); Molindone Hydrochloride (FDA

L001248

Lidone

LS-83891

MFCD00866709

MFCD01718304

Moban

Molindona

Molindona [inn-spanish]

Molindone

Molindone (BAN

Molindone (hydrochloride)

Molindone (INN)

Molindone (MOL)

Molindone Hydrochlorid

Molindone Hydrochloride

Molindone Monohydrochloride

Molindone [INN:BAN]

Molindonum

Molindonum [inn-latin]

MolPort-005-940-887

NCGC00162218-01

NCGC00162218-02

NCGC00162218-03

Not available

Oprea1_038890

Prestwick0_001035

Prestwick1_001035

Prestwick2_001035

Prestwick3_001035

SPBio_003100

SPN-810

UNII-RT3Y3QMF8N

USAN

USAN)

USP

USP)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.16 5.69 -11.34 1 4 0 45 276.38 3 ↓
Mid Mid (pH 6-8) 2.12 7.04 -48.98 1 4 1 43 277.388 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 179 - 181 Enamine Building Blocks
MP 179...181 Enamine Building Blocks
ALOGPS_SOLUBILITY 4.74e-01 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
therap antipsychotic MicroSource Spectrum
PUBCHEM_PATENT_ID EP0792151A2; US5705501; US5968936; WO1996015791A2 IBM Patent Data
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 241392117; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 241392117; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 265 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 265 0.46 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 265 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Serotonin receptors

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