ID: ALA4783347

Max Phase: Preclinical

Molecular Formula: C37H36N6O3

Molecular Weight: 612.73

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C37H36N6O3/c1-46-30-19-16-27(17-20-30)25-43-34(21-18-26-10-4-2-5-11-26)41-42-36(43)33(22-29-23-38-32-15-9-8-14-31(29)32)40-35(44)24-39-37(45)28-12-6-3-7-13-28/h2-17,19-20,23,33,38H,18,21-22,24-25H2,1H3,(H,39,45)(H,40,44)/t33-/m1/s1

Standard InChI Key:  GFIKKAGWEJEVJE-MGBGTMOVSA-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: 612.73

Molecular Weight (Monoisotopic): 612.2849

AlogP: 5.43

#Rotatable Bonds: 13

Polar Surface Area: 113.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.42

CX Basic pKa: 2.03

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -0.98

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