N-(2-(Hydroxymethyl)benzyl)-N-(2-oxo-2-((2'-oxo-1,1,2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-5-yl)amino)-ethyl)pivalamide

ID: ALA4861626

Chembl Id: CHEMBL4861626

PubChem CID: 164617602

Max Phase: Preclinical

Molecular Formula: C30H32N4O4

Molecular Weight: 512.61

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CO

Standard InChI:  InChI=1S/C30H32N4O4/c1-29(2,3)28(38)34(16-20-7-4-5-8-21(20)18-35)17-25(36)32-23-11-10-19-14-30(15-22(19)13-23)24-9-6-12-31-26(24)33-27(30)37/h4-13,35H,14-18H2,1-3H3,(H,32,36)(H,31,33,37)

Standard InChI Key:  VPRWLBOFPVIUBO-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4861626

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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

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: 512.61Molecular Weight (Monoisotopic): 512.2424AlogP: 3.58#Rotatable Bonds: 6
Polar Surface Area: 111.63Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.74CX Basic pKa: 3.78CX LogP: 3.84CX LogD: 3.84
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.47Np Likeness Score: -0.70

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