UCSF

ZINC04217571

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 28 No

Popular Name: ISOXYL ISOXYL

Find On: PubMed — Wikipedia — Google

CAS Number: 910-86-1

Other Names:

1,3-bis[4-(3-methylbutoxy)phenyl]thiourea

135882-95-0

1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-

1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-

1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-met

1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-

1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-

4,4'-Bis(isopentyloxy)thiocarbanilide

4,4'-Bis(isopentyloxy)thiocarbanilide; 4,4'-Diisoamyloxythiocarbanilide; BRN 2546347; C23H32N2O2S; Carbanilide, 4,4'-bis(isopentyloxy)thio-; EINECS 213-006-5; Isoxyl; LS-51568; N,N'-Bis(4-(3-methylbutoxy)phenyl)thiourea; Thiocarlide; Thiourea, N,N'-bis(4-

4,4'-Diisoamyloxythiocarbanilide

4-13-00-01187 (Beilstein Handbook Reference)

5-chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3-6,7)oxepino(4,5-c)pyrrole

65576-45-6

910-86-1

910-86-1; D07246; Tiocarlide (INN)

AC1L4SHR

AC1MHDQA

Amixyl

Asenapi

Asenapine

Asenapine [INN:BAN]

BRN 2546347

BRN2546347

C23H32N2O2S

CARBANILIDE, 4,4'-BIS(ISOPENTYLOXY)THIO-

CHEMBL214920

CHEMBL504548

CID163091

CID3001386

D07246

DAP001485

DATC

DCF

DCL000703

Disoxyl

DNC001433

DPR000107

EINECS 213-006-5

EINECS 265-829-4

hyl-, trans-

I14-8821

INN

INN)

LS-51568

MFCD00866807

MI

MI)

N,N'-Bis(4-(3-methylbutoxy)phenyl)thiourea

NSC742400

Org 5222

Org-5222

PDSP1_001600

PDSP2_001584

SLV-332

Thiocarlide

Thiourea, N,N'-bis(4-(3-methylbutoxy)phenyl)-

Thiourea, N,N'-bis(4-(3-methylbutoxy)phenyl)- (9CI)

Thiourea, N,N'-bis[4-(3-methylbutoxy)phenyl]-

Tiocarlid

Tiocarlida

Tiocarlida [INN-Spanish]

Tiocarlide

Tiocarlide (BAN

Tiocarlide (INN)

Tiocarlide [INN:DCF]

Tiocarlidum

Tiocarlidum [INN-Latin]

trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole

UNII-JKZ19V908O

ZINC04217571

[13C,2H3]-Asenipine

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) 5.83 12.31 -11.65 2 4 0 43 400.588 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O69638-1-B Hydrolase, Alpha/beta Hydrolase Fold Family (cluster #1 Of 1), Bacterial Bacteria 22 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O69638_MYCTU O69638 Hydrolase, Alpha/beta Hydrolase Fold Family, Myctu 22 0.38 Binding ≤ 1μM
O69638_MYCTU O69638 Hydrolase, Alpha/beta Hydrolase Fold Family, Myctu 22 0.38 Binding ≤ 10μM

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