N-(2-((1H-Imidazol-1-yl)methyl)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: ALA4850583

Chembl Id: CHEMBL4850583

PubChem CID: 142473404

Max Phase: Preclinical

Molecular Formula: C33H34N6O3

Molecular Weight: 562.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1Cn1ccnc1

Standard InChI:  InChI=1S/C33H34N6O3/c1-32(2,3)31(42)39(19-24-8-5-4-7-23(24)18-38-14-13-34-21-38)20-28(40)36-26-11-10-22-16-33(17-25(22)15-26)27-9-6-12-35-29(27)37-30(33)41/h4-15,21H,16-20H2,1-3H3,(H,36,40)(H,35,37,41)

Standard InChI Key:  CFLNBARNZDDSHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4850583

   ---

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: 562.67

Molecular Weight (Monoisotopic): 562.2692

AlogP: 4.33

#Rotatable Bonds: 7

Polar Surface Area: 109.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.74

CX Basic pKa: 6.47

CX LogP: 4.44

CX LogD: 4.41

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -1.14

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