(S)-2-acetamido-N-((S)-1-((R)-1-(5-((R)-1-(2-hydroxyacetamido)-2-(1H-indol-3-yl)ethyl)-4-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethylamino)-4-methyl-1-oxopentan-2-yl)-4-methylpentanamide

ID: ALA3798095

Chembl Id: CHEMBL3798095

PubChem CID: 127045859

Max Phase: Preclinical

Molecular Formula: C46H57N9O6

Molecular Weight: 832.02

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C46H57N9O6/c1-27(2)19-40(49-29(5)57)45(59)52-41(20-28(3)4)46(60)51-39(22-32-24-48-37-14-10-8-12-35(32)37)44-54-53-43(55(44)25-30-15-17-33(61-6)18-16-30)38(50-42(58)26-56)21-31-23-47-36-13-9-7-11-34(31)36/h7-18,23-24,27-28,38-41,47-48,56H,19-22,25-26H2,1-6H3,(H,49,57)(H,50,58)(H,51,60)(H,52,59)/t38-,39-,40+,41+/m1/s1

Standard InChI Key:  CXQMGEVGHJPGDH-BHTPUMDESA-N

Alternative Forms

1. Parent:

   

   ALA3798095

   ---

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

Calculated Properties

Molecular Weight: 832.02

Molecular Weight (Monoisotopic): 831.4432

AlogP: 5.17

#Rotatable Bonds: 20

Polar Surface Area: 208.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.81

CX Basic pKa: 1.04

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 6

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: -0.31

References

1. 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]

2. Giorgioni G, Del Bello F, Quaglia W, Botticelli L, Cifani C, Micioni Di Bonaventura E, Micioni Di Bonaventura MV, Piergentili A..  (2022)  Advances in the Development of Nonpeptide Small Molecules Targeting Ghrelin Receptor.,  65  (4.0): [PMID:35157454] [10.1021/acs.jmedchem.1c02191]

Source

Source(1):

• Scientific Literature