ATN-161

Investigational

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H35N9O8S
Molecular Weight	597.645
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(N)=O

InChI

InChIKey=MMHDBUJXLOFTLC-WOYTXXSLSA-N

InChI=1S/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/t13-,14-,15-,16-,17-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C23H35N9O8S
Molecular Weight	597.645
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Integrin alpha-V/beta-3 8 Target ID: CHEMBL1907598 Sources: https://www.ncbi.nlm.nih.gov/pubmed/16985061	Binding Agent 1064		0.69 µM [Kd]
Integrin alpha-5/beta-1 2 Target ID: CHEMBL2095226 Sources: https://www.ncbi.nlm.nih.gov/pubmed/16985061	Binding Agent 1064		1.0 µM [Kd]

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:29:17 GMT 2023` Edited by `admin` on `Fri Dec 15 16:29:17 GMT 2023`
Record UNII	XW0H5LE42K
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ATN-161

Code

English

(2S)-2-(((2R)-2-(((2S)-2-(((2S)-2-(((2S)-1-ACETYLPYRROLIDINE-2-CARBONYL)AMINO)-3-(1H-IMIDAZOL-4-YL)PROPANOYL)AMINO)-3-HYDROXY-PROPANOYL)AMINO)-3-SULFANYL-PROPANOYL)AMINO)BUTANEDIAMIDE

Systematic Name

English

ATN 161

Code

English

AC-PHSCN-NH2

Common Name

English

L-ASPARTAMIDE, 1-ACETYL-L-PROLYL-L-HISTIDYL-L-SERYL-L-CYSTEINYL-

Systematic Name

English

Classification Tree Code System Code

NCI_THESAURUS

C2050