ID: ALA4794489

Max Phase: Preclinical

Molecular Formula: C41H67N9O9

Molecular Weight: 830.04

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C41H67N9O9/c1-5-25(4)34(40(57)49-33(41(58)59)22-24(2)3)50-39(56)32(23-26-16-18-27(51)19-17-26)48-38(55)30-14-7-6-13-29(45-35(52)28(44)12-8-10-20-42)36(53)47-31(37(54)46-30)15-9-11-21-43/h6-7,16-19,24-25,28-34,51H,5,8-15,20-23,42-44H2,1-4H3,(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,57)(H,50,56)(H,58,59)/b7-6-/t25-,28+,29+,30+,31+,32+,33+,34+/m1/s1

Standard InChI Key:  RHNYTLYKSNHPOU-QFIJLSENSA-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: 830.04

Molecular Weight (Monoisotopic): 829.5062

AlogP: -0.04

#Rotatable Bonds: 23

Polar Surface Area: 310.19

Molecular Species: ZWITTERION

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.11

CX Basic pKa: 13.70

CX LogP: -3.16

CX LogD: -5.37

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.05

Np Likeness Score: 0.60

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