ID: ALA4794448

Max Phase: Preclinical

Molecular Formula: C39H37FN6O3

Molecular Weight: 656.76

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C39H37FN6O3/c1-49-32-19-13-29(14-20-32)26-46-36(21-15-27-7-3-2-4-8-27)44-45-39(46)35(23-30-24-41-34-10-6-5-9-33(30)34)43-38(48)25-42-37(47)22-16-28-11-17-31(40)18-12-28/h2-14,16-20,22,24,35,41H,15,21,23,25-26H2,1H3,(H,42,47)(H,43,48)/b22-16+/t35-/m1/s1

Standard InChI Key:  HPIIIDPOBWZRIG-HAHBWNJQSA-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: 656.76

Molecular Weight (Monoisotopic): 656.2911

AlogP: 5.97

#Rotatable Bonds: 14

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: 12.50

CX Basic pKa: 2.03

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -0.95

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