ID: ALA4782214

Max Phase: Preclinical

Molecular Formula: C32H34N6O3

Molecular Weight: 550.66

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(C)=O)cc1

Standard InChI:  InChI=1S/C32H34N6O3/c1-22(39)33-20-31(40)35-29(18-25-19-34-28-11-7-6-10-27(25)28)32-37-36-30(17-14-23-8-4-3-5-9-23)38(32)21-24-12-15-26(41-2)16-13-24/h3-13,15-16,19,29,34H,14,17-18,20-21H2,1-2H3,(H,33,39)(H,35,40)/t29-/m1/s1

Standard InChI Key:  JZHHFKHASMVGLP-GDLZYMKVSA-N

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

Properties

Molecular Weight: 550.66

Molecular Weight (Monoisotopic): 550.2692

AlogP: 4.14

#Rotatable Bonds: 12

Polar Surface Area: 113.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.34

CX Basic pKa: 2.03

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.96

References

1. Haj Salah KB,Maingot M,Blayo AL,M'Kadmi C,Damian M,Mary S,Cantel S,Neasta J,Oiry C,Péraldi-Roux S,Fernandez G,Romero GG,Perello M,Marie J,Banères JL,Fehrentz JA,Denoyelle S.  (2020)  Development of Nonpeptidic Inverse Agonists of the Ghrelin Receptor (GHSR) Based on the 1,2,4-Triazole Scaffold.,  63  (19.0): [PMID:32882134] [10.1021/acs.jmedchem.9b02122]

Source

Source(1):

• Scientific Literature