ID: ALA4798018

Max Phase: Preclinical

Molecular Formula: C31H34N6O2

Molecular Weight: 522.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CNCC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc(OC)cc1

Standard InChI:  InChI=1S/C31H34N6O2/c1-32-20-30(38)34-28(18-24-19-33-27-11-7-6-10-26(24)27)31-36-35-29(17-14-22-8-4-3-5-9-22)37(31)21-23-12-15-25(39-2)16-13-23/h3-13,15-16,19,28,32-33H,14,17-18,20-21H2,1-2H3,(H,34,38)/t28-/m1/s1

Standard InChI Key:  QNSBBTVDPBEHSY-MUUNZHRXSA-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: 522.65

Molecular Weight (Monoisotopic): 522.2743

AlogP: 4.22

#Rotatable Bonds: 12

Polar Surface Area: 96.86

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.56

CX Basic pKa: 8.80

CX LogP: 3.94

CX LogD: 2.52

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.84

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