ID: ALA4800459

Max Phase: Preclinical

Molecular Formula: C40H37N7O3

Molecular Weight: 663.78

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C40H37N7O3/c1-50-33-19-16-30(17-20-33)27-47-37(21-18-28-10-4-2-5-11-28)45-46-39(47)36(23-32-25-42-35-15-9-8-14-34(32)35)44-38(48)26-43-40(49)31(24-41)22-29-12-6-3-7-13-29/h2-17,19-20,22,25,36,42H,18,21,23,26-27H2,1H3,(H,43,49)(H,44,48)/b31-22+/t36-/m1/s1

Standard InChI Key:  SRTYHQRWBHEEEC-GXPOVIRGSA-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: 663.78

Molecular Weight (Monoisotopic): 663.2958

AlogP: 5.72

#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: 11.69

CX Basic pKa: 2.03

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.97

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