N-(2-((methylamino)methyl)benzyl)-N-(2-oxo-2-(2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridine]-5-ylamino)ethyl)pivalamide

ID: ALA4857810

Chembl Id: CHEMBL4857810

PubChem CID: 142473608

Max Phase: Preclinical

Molecular Formula: C31H35N5O3

Molecular Weight: 525.65

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C

Standard InChI:  InChI=1S/C31H35N5O3/c1-30(2,3)29(39)36(18-22-9-6-5-8-21(22)17-32-4)19-26(37)34-24-12-11-20-15-31(16-23(20)14-24)25-10-7-13-33-27(25)35-28(31)38/h5-14,32H,15-19H2,1-4H3,(H,34,37)(H,33,35,38)

Standard InChI Key:  CKZLNCWDRQNNEQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4857810

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Associated Targets(Human)

ADM2 Tchem ADM2 (28 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CALCB Tclin Calcitonin gene-related peptide 2 (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 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: 525.65Molecular Weight (Monoisotopic): 525.2740AlogP: 3.80#Rotatable Bonds: 7
Polar Surface Area: 103.43Molecular Species: BASEHBA: 5HBD: 3
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.74CX Basic pKa: 9.04CX LogP: 4.17CX LogD: 2.53
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.44Np Likeness Score: -0.75

References

1. Zirimwabagabo JO, Jailani ABA, Avgoustou P, Tozer MJ, Gibson KR, Glossop PA, Mills JEJ, Porter RA, Blaney P, Wang N, Skerry TM, Richards GO, Harrity JPA..  (2021)  Discovery of a First-In-Class Small Molecule Antagonist against the Adrenomedullin-2 Receptor: Structure-Activity Relationships and Optimization.,  64  (6.0): [PMID:33666424] [10.1021/acs.jmedchem.0c02191]

Source