ID: ALA4786574

Max Phase: Preclinical

Molecular Formula: C76H119N21O18

Molecular Weight: 1614.92

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](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](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C76H119N21O18/c1-8-42(6)61(71(111)94-56(74(114)115)36-41(4)5)95-68(108)54(38-45-22-26-47(99)27-23-45)93-70(110)58-19-14-34-97(58)73(113)51(17-12-32-84-76(81)82)88-63(103)48(16-11-31-83-75(79)80)87-69(109)57-18-13-33-96(57)72(112)50(15-9-10-30-77)89-67(107)55(39-59(78)100)90-62(102)43(7)85-65(105)53(37-44-20-24-46(98)25-21-44)92-66(106)52(35-40(2)3)91-64(104)49-28-29-60(101)86-49/h20-27,40-43,48-58,61,98-99H,8-19,28-39,77H2,1-7H3,(H2,78,100)(H,85,105)(H,86,101)(H,87,109)(H,88,103)(H,89,107)(H,90,102)(H,91,104)(H,92,106)(H,93,110)(H,94,111)(H,95,108)(H,114,115)(H4,79,80,83)(H4,81,82,84)/t42-,43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1

Standard InChI Key:  MGSQSJIDCGRMBG-JYDDPDNISA-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: 1614.92

Molecular Weight (Monoisotopic): 1613.9042

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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