NBI-35965

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H22Cl2N4.CH4O3S
Molecular Weight	497.438
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CS(O)(=O)=O.CC[C@H]1CN2N=C(C3=NC(C)=CC(N1CC4CC4)=C23)C5=CC=C(Cl)C=C5Cl

InChI

InChIKey=ARENHXRYYRAMQA-RSAXXLAASA-N

InChI=1S/C21H22Cl2N4.CH4O3S/c1-3-15-11-27-21-18(26(15)10-13-4-5-13)8-12(2)24-20(21)19(25-27)16-7-6-14(22)9-17(16)23;1-5(2,3)4/h6-9,13,15H,3-5,10-11H2,1-2H3;1H3,(H,2,3,4)/t15-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C21H22Cl2N4
Molecular Weight	401.332
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	CH4O3S
Molecular Weight	96.106
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Corticotropin releasing factor receptor 1 8 Target ID: CHEMBL1800 Sources: https://www.ncbi.nlm.nih.gov/pubmed/12957366	Antagonist 2778		4.0 nM [Ki]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:00:54 GMT 2023` Edited by `admin` on `Sat Dec 16 08:00:54 GMT 2023`
Record UNII	PY3M6M5BK4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NBI-35965

Code

English

NBI-35965 MESYLATE

Common Name

English

6H-1,3,6,8A-TETRAAZAACENAPHTHYLENE, 6-(CYCLOPROPYLMETHYL)-2-(2,4-DICHLOROPHENYL)-7-ETHYL-7,8-DIHYDRO-4-METHYL-, (7S)-, METHANESULFONATE (1:1)

Systematic Name

English

NBI35965

Code

English

6H-1,3,6,8A-TETRAAZAACENAPHTHYLENE, 6-(CYCLOPROPYLMETHYL)-2-(2,4-DICHLOROPHENYL)-7-ETHYL-7,8-DIHYDRO-4-METHYL-, (7S)-, MONOMETHANESULFONATE

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID10849508