ID: ALA4799000

Max Phase: Preclinical

Molecular Formula: C72H117N21O19

Molecular Weight: 1580.86

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](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)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/C72H117N21O19/c1-8-39(6)57(67(108)90-51(70(111)112)34-38(4)5)91-64(105)49(35-41-20-22-42(94)23-21-41)89-66(107)53-19-14-32-93(53)69(110)47(17-12-30-80-72(77)78)85-59(100)43(16-11-29-79-71(75)76)84-65(106)52-18-13-31-92(52)68(109)46(15-9-10-28-73)86-63(104)50(36-54(74)95)88-61(102)45(25-27-56(97)98)83-58(99)40(7)81-62(103)48(33-37(2)3)87-60(101)44-24-26-55(96)82-44/h20-23,37-40,43-53,57,94H,8-19,24-36,73H2,1-7H3,(H2,74,95)(H,81,103)(H,82,96)(H,83,99)(H,84,106)(H,85,100)(H,86,104)(H,87,101)(H,88,102)(H,89,107)(H,90,108)(H,91,105)(H,97,98)(H,111,112)(H4,75,76,79)(H4,77,78,80)/t39-,40-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1

Standard InChI Key:  YUKIPFYNBXVVHA-WWBLIYEFSA-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: 1580.86

Molecular Weight (Monoisotopic): 1579.8835

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