ID: ALA4787256

Max Phase: Preclinical

Molecular Formula: C35H56N8O8

Molecular Weight: 716.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C35H56N8O8/c1-21(2)19-29(35(50)51)43-34(49)28(20-22-13-15-23(44)16-14-22)42-33(48)26-10-4-3-9-24(38)30(45)39-25(11-5-7-17-36)31(46)41-27(32(47)40-26)12-6-8-18-37/h3-4,13-16,21,24-29,44H,5-12,17-20,36-38H2,1-2H3,(H,39,45)(H,40,47)(H,41,46)(H,42,48)(H,43,49)(H,50,51)/b4-3-/t24-,25-,26+,27-,28-,29-/m0/s1

Standard InChI Key:  OIEVKRWAKSOSSP-AZRMJBIHSA-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: 716.88

Molecular Weight (Monoisotopic): 716.4221

AlogP: -0.58

#Rotatable Bonds: 17

Polar Surface Area: 281.09

Molecular Species: ZWITTERION

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.87

CX Basic pKa: 10.41

CX LogP: -3.97

CX LogD: -6.13

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.07

Np Likeness Score: 0.52

References

1. Chartier M,Desgagné M,Sousbie M,Côté J,Longpré JM,Marsault E,Sarret P.  (2021)  Design, Structural Optimization, and Characterization of the First Selective Macrocyclic Neurotensin Receptor Type 2 Non-opioid Analgesic.,  64  (4.0): [PMID:33538583] [10.1021/acs.jmedchem.0c01726]

Source

Source(1):

• Scientific Literature