ID: ALA2429963

Max Phase: Preclinical

Molecular Formula: C29H37N7O6

Molecular Weight: 579.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H](C(=O)O)n1cc([C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)nn1

Standard InChI:  InChI=1S/C29H37N7O6/c1-18(2)12-25(29(41)42)36-17-24(34-35-36)23(14-19-6-4-3-5-7-19)33-27(39)16-31-26(38)15-32-28(40)22(30)13-20-8-10-21(37)11-9-20/h3-11,17-18,22-23,25,37H,12-16,30H2,1-2H3,(H,31,38)(H,32,40)(H,33,39)(H,41,42)/t22-,23-,25-/m0/s1

Standard InChI Key:  BGVPEVBAWYDRJD-LSQMVHIFSA-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: 579.66

Molecular Weight (Monoisotopic): 579.2805

AlogP: 0.86

#Rotatable Bonds: 15

Polar Surface Area: 201.56

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.73

CX Basic pKa: 7.73

CX LogP: -0.91

CX LogD: -1.06

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.46

References

1. Proteau-Gagné A, Rochon K, Roy M, Albert PJ, Guérin B, Gendron L, Dory YL..  (2013)  Systematic replacement of amides by 1,4-disubstituted[1,2,3]triazoles in Leu-enkephalin and the impact on the delta opioid receptor activity.,  23  (19): [PMID:23988352] [10.1016/j.bmcl.2013.08.020]

Source

Source(1):

• Scientific Literature