(1R,2R)-N-((2R,3R)-2-amino-3-methoxybutyl)-N-(4'-((methoxy-t3)methyl)-[1,1'-biphenyl]-4-yl)-2-(pyridin-2-yl)cyclopropane-1-carboxamide

ID: ALA5276110

Chembl Id: CHEMBL5276110

Max Phase: Preclinical

Molecular Formula: C28H33N3O3

Molecular Weight: 459.59

Names and Identifiers

Canonical SMILES:  [3H]C([3H])([3H])OCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1

Standard InChI:  InChI=1S/C28H33N3O3/c1-19(34-3)26(29)17-31(28(32)25-16-24(25)27-6-4-5-15-30-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-33-2/h4-15,19,24-26H,16-18,29H2,1-3H3/t19-,24-,25-,26-/m1/s1/i2T3

Standard InChI Key:  XCHHIKJEGXHKLQ-FOLQEALPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 459.59

Molecular Weight (Monoisotopic): 459.2522

AlogP: 4.39

#Rotatable Bonds: 10

Polar Surface Area: 77.68

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.59

CX LogP: 3.34

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -0.61

References

1. Decker AM, Rahman MT, Kormos CM, Hesk D, Darcq E, Kieffer BL, Jin C..  (2023)  Synthesis and pharmacological validation of a novel radioligand for the orphan GPR88 receptor.,  80  [PMID:36587872] [10.1016/j.bmcl.2022.129120]

Source

Source(1):

• Scientific Literature