ID: ALA4787611

Max Phase: Preclinical

Molecular Formula: C75H114N20O20

Molecular Weight: 1615.86

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](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)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/C75H114N20O20/c1-8-40(6)60(70(111)92-54(73(114)115)34-39(4)5)93-67(108)52(36-43-19-23-45(97)24-20-43)91-69(110)56-16-12-32-95(56)72(113)49(14-10-30-82-75(79)80)87-61(102)46(13-9-29-81-74(77)78)86-68(109)55-15-11-31-94(55)71(112)41(7)83-64(105)53(37-57(76)98)90-63(104)48(26-28-59(100)101)85-66(107)51(35-42-17-21-44(96)22-18-42)89-65(106)50(33-38(2)3)88-62(103)47-25-27-58(99)84-47/h17-24,38-41,46-56,60,96-97H,8-16,25-37H2,1-7H3,(H2,76,98)(H,83,105)(H,84,99)(H,85,107)(H,86,109)(H,87,102)(H,88,103)(H,89,106)(H,90,104)(H,91,110)(H,92,111)(H,93,108)(H,100,101)(H,114,115)(H4,77,78,81)(H4,79,80,82)/t40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,60-/m0/s1

Standard InChI Key:  OTLPIQWBPFSTMH-KCODUONZSA-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: 1615.86

Molecular Weight (Monoisotopic): 1614.8518

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