ATN-161

Search structure
Synonyms:
Status: Phase 2
Entry Type: Protein
Molecule Category: UNKNOWN
UNII: XW0H5LE42K

Structure
InChI Key MMHDBUJXLOFTLC-WOYTXXSLSA-N
Smile CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H35N9O8S
Molecular Weight 597.66
AlogP -4.81
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 15.0
Polar Surface Area 271.8
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 41.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Integrin alpha-5/beta-1 antagonist PubMed PubMed PubMed PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Renal Cell 2 D002292 ClinicalTrials
Central Nervous System Neoplasms 1 D016543 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4297456
EPA CompTox DTXSID60180877
FDA SRS XW0H5LE42K
PubChem 9960285
SureChEMBL SCHEMBL17262996
ZINC ZINC000003924034
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