ID: ALA4742223

Max Phase: Preclinical

Molecular Formula: C42H66N6O8

Molecular Weight: 783.02

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)C/C=C/CCCCCCC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C42H66N6O8/c1-5-28(4)37(40(53)46-33(42(55)56)24-27(2)3)47-38(51)32-26-29-20-21-35(49)30(25-29)16-11-9-7-6-8-10-12-19-36(50)44-31(17-13-14-22-43)41(54)48-23-15-18-34(48)39(52)45-32/h9,11,20-21,25,27-28,31-34,37,49H,5-8,10,12-19,22-24,26,43H2,1-4H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)(H,55,56)/b11-9+/t28-,31-,32-,33-,34-,37-/m0/s1

Standard InChI Key:  PJDKVHXZLHUPET-GCRYSOQESA-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: 783.02

Molecular Weight (Monoisotopic): 782.4942

AlogP: 3.62

#Rotatable Bonds: 13

Polar Surface Area: 220.26

Molecular Species: ZWITTERION

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.11

CX Basic pKa: 10.25

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.11

Np Likeness Score: 0.86

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