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

ID: ALA4865654

Chembl Id: CHEMBL4865654

PubChem CID: 164621379

Max Phase: Preclinical

Molecular Formula: C29H32N6O3

Molecular Weight: 512.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ncccc1CN

Standard InChI:  InChI=1S/C29H32N6O3/c1-28(2,3)27(38)35(16-23-19(15-30)6-4-10-31-23)17-24(36)33-21-9-8-18-13-29(14-20(18)12-21)22-7-5-11-32-25(22)34-26(29)37/h4-12H,13-17,30H2,1-3H3,(H,33,36)(H,32,34,37)

Standard InChI Key:  UXPUENWAPGSUFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4865654

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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: 512.61

Molecular Weight (Monoisotopic): 512.2536

AlogP: 2.94

#Rotatable Bonds: 6

Polar Surface Area: 130.31

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.74

CX Basic pKa: 8.57

CX LogP: 2.60

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.47

Np Likeness Score: -0.73

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

Source(1):

• Scientific Literature