ID: ALA3645254

Max Phase: Preclinical

Molecular Formula: C38H36N8O3

Molecular Weight: 652.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1

Standard InChI:  InChI=1S/C38H36N8O3/c1-24(47)42-34(19-26-21-40-31-11-5-3-9-29(26)31)36-44-45-37(46(36)23-25-14-16-28(49-2)17-15-25)35(43-38(48)33-13-7-8-18-39-33)20-27-22-41-32-12-6-4-10-30(27)32/h3-18,21-22,34-35,40-41H,19-20,23H2,1-2H3,(H,42,47)(H,43,48)/t34-,35-/m1/s1

Standard InChI Key:  LDYITYSXTZVFHS-VSJLXWSYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 652.76

Molecular Weight (Monoisotopic): 652.2910

AlogP: 5.83

#Rotatable Bonds: 12

Polar Surface Area: 142.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.99

CX Basic pKa: 2.10

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 7

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -0.78

References

1.  (2013)  Triazole derivatives with improved receptor activity and bioavailability properties as ghrelin antagonists of growth hormone secretagogue receptors, 

2. Maingot M, Blayo AL, Denoyelle S, M'Kadmi C, Damian M, Mary S, Gagne D, Sanchez P, Aicher B, Schmidt P, Müller G, Teifel M, Günther E, Marie J, Banères JL, Martinez J, Fehrentz JA..  (2016)  New ligands of the ghrelin receptor based on the 1,2,4-triazole scaffold by introduction of a second chiral center.,  26  (10): [PMID:27072910] [10.1016/j.bmcl.2016.04.003]

Source

Source(2):

• Scientific Literature
• BindingDB Database