ID: ALA4782113

Max Phase: Preclinical

Molecular Formula: C33H54N8O8S2

Molecular Weight: 754.98

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[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/C33H54N8O8S2/c1-19(2)15-26(33(48)49)40-31(46)25(16-20-9-11-21(42)12-10-20)39-32(47)27-18-51-50-17-22(36)28(43)37-23(7-3-5-13-34)29(44)38-24(30(45)41-27)8-4-6-14-35/h9-12,19,22-27,42H,3-8,13-18,34-36H2,1-2H3,(H,37,43)(H,38,44)(H,39,47)(H,40,46)(H,41,45)(H,48,49)/t22-,23-,24-,25-,26-,27-/m0/s1

Standard InChI Key:  XODBPCRRCHODIN-QCOJBMJGSA-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: 754.98

Molecular Weight (Monoisotopic): 754.3506

AlogP: -0.53

#Rotatable Bonds: 17

Polar Surface Area: 281.09

Molecular Species: ZWITTERION

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.81

CX Basic pKa: 10.37

CX LogP: -4.50

CX LogD: -6.24

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.07

Np Likeness Score: 0.55

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