ID: ALA4797064

Max Phase: Preclinical

Molecular Formula: C40H45N9O4

Molecular Weight: 715.86

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cn2c(CCN3CCOCC3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)cc1

Standard InChI:  InChI=1S/C40H45N9O4/c1-47(2)32-12-8-28(9-13-32)22-30(24-41)40(51)43-26-38(50)44-36(23-31-25-42-35-7-5-4-6-34(31)35)39-46-45-37(16-17-48-18-20-53-21-19-48)49(39)27-29-10-14-33(52-3)15-11-29/h4-15,22,25,36,42H,16-21,23,26-27H2,1-3H3,(H,43,51)(H,44,50)/b30-22+/t36-/m1/s1

Standard InChI Key:  HYTSWLBRBXHFHG-YBQPEQHKSA-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: 715.86

Molecular Weight (Monoisotopic): 715.3595

AlogP: 3.88

#Rotatable Bonds: 15

Polar Surface Area: 153.43

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.74

CX Basic pKa: 6.40

CX LogP: 3.23

CX LogD: 3.19

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: -1.35

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