ID: ALA4794420

Max Phase: Preclinical

Molecular Formula: C77H120N20O19

Molecular Weight: 1629.93

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](C)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/C77H120N20O19/c1-8-43(6)62(72(112)94-57(75(115)116)38-42(4)5)95-69(109)56(40-46-22-26-48(99)27-23-46)93-71(111)59-19-14-36-97(59)74(114)53(17-12-34-84-77(81)82)90-65(105)49(16-11-33-83-76(79)80)88-70(110)58-18-13-35-96(58)73(113)52(15-9-10-32-78)89-63(103)44(7)85-64(104)51(29-31-61(101)102)87-68(108)55(39-45-20-24-47(98)25-21-45)92-67(107)54(37-41(2)3)91-66(106)50-28-30-60(100)86-50/h20-27,41-44,49-59,62,98-99H,8-19,28-40,78H2,1-7H3,(H,85,104)(H,86,100)(H,87,108)(H,88,110)(H,89,103)(H,90,105)(H,91,106)(H,92,107)(H,93,111)(H,94,112)(H,95,109)(H,101,102)(H,115,116)(H4,79,80,83)(H4,81,82,84)/t43-,44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1

Standard InChI Key:  ACFFVPRDWLCNQO-KNQVYGPCSA-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: 1629.93

Molecular Weight (Monoisotopic): 1628.9039

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