N-(2-Aminoethyl)-1-(5-chloro-2-((3-cyanobenzyl)oxy)-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzyl)piperidine-2-carboxamide dihydrochloride

ID: ALA4748886

Chembl Id: CHEMBL4748886

PubChem CID: 162650552

Max Phase: Preclinical

Molecular Formula: C37H41Cl3N4O3

Molecular Weight: 623.20

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCN)cc2Cl)cccc1-c1ccccc1.Cl.Cl

Standard InChI:  InChI=1S/C37H39ClN4O3.2ClH/c1-26-30(13-8-14-32(26)29-11-3-2-4-12-29)25-45-36-21-35(44-24-28-10-7-9-27(19-28)22-40)31(20-33(36)38)23-42-18-6-5-15-34(42)37(43)41-17-16-39;;/h2-4,7-14,19-21,34H,5-6,15-18,23-25,39H2,1H3,(H,41,43);2*1H

Standard InChI Key:  OUADRWVTCFSKMB-UHFFFAOYSA-N

Associated Targets(Human)

PDCD1 Tclin Programmed cell death protein 1/Programmed cell death 1 ligand 1 (1367 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1299 (3248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Jurkat (10389 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CD274 Tclin Programmed cell death 1 ligand 1 (299 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cd274 Programmed cell death 1 ligand 1 (33 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
B16-F10 (4610 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 623.20Molecular Weight (Monoisotopic): 622.2711AlogP: 6.77#Rotatable Bonds: 12
Polar Surface Area: 100.61Molecular Species: BASEHBA: 6HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.16CX LogP: 6.83CX LogD: 5.07
Aromatic Rings: 4Heavy Atoms: 45QED Weighted: 0.18Np Likeness Score: -1.05

References

1. Cheng B,Wang W,Niu X,Ren Y,Liu T,Cao H,Wang S,Tu Y,Chen J,Liu S,Yang X,Chen J.  (2020)  Discovery of Novel and Highly Potent Resorcinol Dibenzyl Ether-Based PD-1/PD-L1 Inhibitors with Improved Drug-like and Pharmacokinetic Properties for Cancer Treatment.,  63  (24): [PMID:33264007] [10.1021/acs.jmedchem.0c01684]

Source