ID: ALA4787163

Max Phase: Preclinical

Molecular Formula: C32H53N11O7

Molecular Weight: 703.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C32H53N11O7/c1-18(2)16-24(30(49)50)42-27(46)23(17-19-9-11-20(44)12-10-19)41-28(47)25-8-5-15-43(25)29(48)22(7-4-14-39-32(36)37)40-26(45)21(33)6-3-13-38-31(34)35/h9-12,18,21-25,44H,3-8,13-17,33H2,1-2H3,(H,40,45)(H,41,47)(H,42,46)(H,49,50)(H4,34,35,38)(H4,36,37,39)/t21-,22-,23-,24-,25-/m0/s1

Standard InChI Key:  FFSLONNNXGGUFO-KEOOTSPTSA-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: 703.85

Molecular Weight (Monoisotopic): 703.4129

AlogP: -1.64

#Rotatable Bonds: 20

Polar Surface Area: 314.96

Molecular Species: ZWITTERION

HBA: 9

HBD: 12

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.77

CX Basic pKa: 11.82

CX LogP: -5.50

CX LogD: -6.23

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.04

Np Likeness Score: 0.15

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