sodium 4-(2-(7-(2-(2-(3-chloro-4-(2-methoxy-4-(picolinamido)phenylcarbamoyl)phenylamino)-2-oxoethoxy)acetamido)heptylamino)-2-oxoethoxy)-3'-((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yloxy)methyl)biphenyl-3-carboxylate

ID: ALA4744407

Chembl Id: CHEMBL4744407

PubChem CID: 162647508

Max Phase: Preclinical

Molecular Formula: C63H66ClN6NaO12

Molecular Weight: 1135.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]

Standard InChI:  InChI=1S/C63H67ClN6O12.Na/c1-38-39(2)59-44(30-48(60(59)74)41-15-7-8-16-41)31-54(38)81-34-40-14-13-17-42(28-40)43-19-24-53(49(29-43)63(77)78)82-37-57(72)67-27-11-6-4-5-10-26-66-56(71)35-80-36-58(73)68-45-20-22-47(50(64)32-45)61(75)70-51-23-21-46(33-55(51)79-3)69-62(76)52-18-9-12-25-65-52;/h9,12-14,17-25,28-29,31-33,41,48H,4-8,10-11,15-16,26-27,30,34-37H2,1-3H3,(H,66,71)(H,67,72)(H,68,73)(H,69,76)(H,70,75)(H,77,78);/q;+1/p-1

Standard InChI Key:  ZQGNMNYQRQZAKJ-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1135.71

Molecular Weight (Monoisotopic): 1134.4505

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Fulton MG,Loch MT,Rodriguez AL,Lin X,Javitch JA,Conn PJ,Niswender CM,Lindsley CW.  (2020)  Synthesis and pharmacological evaluation of bivalent tethered ligands to target the mGlu heterodimeric receptor results in a compound with mGlu homodimer selectivity.,  30  (13): [PMID:32371100] [10.1016/j.bmcl.2020.127212]

Source

Source(1):

• Scientific Literature