N-(2-(guanidinomethyl)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: ALA4873687

Chembl Id: CHEMBL4873687

PubChem CID: 142473424

Max Phase: Preclinical

Molecular Formula: C31H35N7O3

Molecular Weight: 553.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CNC(=N)N

Standard InChI:  InChI=1S/C31H35N7O3/c1-30(2,3)28(41)38(17-21-8-5-4-7-20(21)16-35-29(32)33)18-25(39)36-23-11-10-19-14-31(15-22(19)13-23)24-9-6-12-34-26(24)37-27(31)40/h4-13H,14-18H2,1-3H3,(H,36,39)(H4,32,33,35)(H,34,37,40)

Standard InChI Key:  JLHNNVWWPUUIQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4873687

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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: 553.67

Molecular Weight (Monoisotopic): 553.2801

AlogP: 3.07

#Rotatable Bonds: 7

Polar Surface Area: 153.30

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.47

CX Basic pKa: 12.06

CX LogP: 2.87

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.81

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