ID: ALA4799766

Max Phase: Preclinical

Molecular Formula: C40H43N7O4

Molecular Weight: 685.83

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C[C@@H](N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C40H43N7O4/c1-50-31-17-12-28(13-18-31)22-34(41)40(49)43-25-38(48)44-36(23-30-24-42-35-11-7-6-10-33(30)35)39-46-45-37(21-16-27-8-4-3-5-9-27)47(39)26-29-14-19-32(51-2)20-15-29/h3-15,17-20,24,34,36,42H,16,21-23,25-26,41H2,1-2H3,(H,43,49)(H,44,48)/t34-,36-/m1/s1

Standard InChI Key:  SLRRIZWTAPLQRE-QZCRLSDHSA-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: 685.83

Molecular Weight (Monoisotopic): 685.3377

AlogP: 4.70

#Rotatable Bonds: 16

Polar Surface Area: 149.18

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.20

CX Basic pKa: 7.73

CX LogP: 4.47

CX LogD: 3.97

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: -0.67

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