ID: ALA4787727

Max Phase: Preclinical

Molecular Formula: C43H69N7O8

Molecular Weight: 812.07

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)C/C=C/CCCCCC[C@H](N)C(=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/C43H69N7O8/c1-5-28(4)37(41(55)48-34(43(57)58)24-27(2)3)49-39(53)33-26-29-20-21-36(51)30(25-29)16-11-9-7-6-8-10-12-17-31(45)38(52)46-32(18-13-14-22-44)42(56)50-23-15-19-35(50)40(54)47-33/h9,11,20-21,25,27-28,31-35,37,51H,5-8,10,12-19,22-24,26,44-45H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)/b11-9+/t28-,31-,32-,33-,34-,35-,37-/m0/s1

Standard InChI Key:  KZXGMBAENMNLMC-NQBYMUSQSA-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: 812.07

Molecular Weight (Monoisotopic): 811.5208

AlogP: 2.95

#Rotatable Bonds: 13

Polar Surface Area: 246.28

Molecular Species: ZWITTERION

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.11

CX Basic pKa: 10.25

CX LogP: 1.18

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.11

Np Likeness Score: 0.84

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