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103420-77-5 molecular structure
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N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

ChemBase ID: 154654
Molecular Formular: C25H20N4O2
Molecular Mass: 408.4519
Monoisotopic Mass: 408.1586259
SMILES and InChIs

SMILES:
CN1c2ccccc2C(=N[C@@H](C1=O)NC(=O)c1cc2ccccc2[nH]1)c1ccccc1
Canonical SMILES:
O=C(c1cc2c([nH]1)cccc2)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
InChI:
InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
InChIKey:
NFHRQQKPEBFUJK-HSZRJFAPSA-N

Cite this record

CBID:154654 http://www.chembase.cn/molecule-154654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
IUPAC Traditional name
devazepide
Synonyms
(S)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)indole-2-carboxamide
L-364,718
MK 329
Devazepide
CAS Number
103420-77-5
MDL Number
MFCD00864500
PubChem SID
162248792
PubChem CID
443375

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D3821 external link Add to cart Please log in.
Data Source Data ID
PubChem 443375 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.318695  H Acceptors
H Donor LogD (pH = 5.5) 3.7681932 
LogD (pH = 7.4) 3.7682  Log P 3.7682045 
Molar Refractivity 118.9413 cm3 Polarizability 46.112564 Å3
Polar Surface Area 77.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >5 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
Storage Condition
desiccated expand Show data source
RTECS
NL5994460 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
28 expand Show data source
Safety Statements
28-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P301 + P310 expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C25H20N4O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D3821 external link
Biochem/physiol Actions
Devazepide is a CCK1 (CCK-A) receptor antagonist and a CCK8 antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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