ID: ALA4793824

Max Phase: Preclinical

Molecular Formula: C40H36FN7O3

Molecular Weight: 681.77

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C40H36FN7O3/c1-51-33-18-13-29(14-19-33)26-48-37(20-15-27-7-3-2-4-8-27)46-47-39(48)36(22-31-24-43-35-10-6-5-9-34(31)35)45-38(49)25-44-40(50)30(23-42)21-28-11-16-32(41)17-12-28/h2-14,16-19,21,24,36,43H,15,20,22,25-26H2,1H3,(H,44,50)(H,45,49)/b30-21+/t36-/m1/s1

Standard InChI Key:  JFPKSSOROFTLKB-WQMHXSCVSA-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: 681.77

Molecular Weight (Monoisotopic): 681.2864

AlogP: 5.86

#Rotatable Bonds: 14

Polar Surface Area: 137.72

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.60

CX Basic pKa: 2.03

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: -1.13

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