ID: ALA4781448

Max Phase: Preclinical

Molecular Formula: C42H68N8O8

Molecular Weight: 813.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)C/C=C/CNCCCC[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/C42H68N8O8/c1-5-27(4)36(40(55)48-33(42(57)58)23-26(2)3)49-38(53)32-25-28-17-18-35(51)29(24-28)13-7-10-20-45-21-11-8-14-30(44)37(52)46-31(15-6-9-19-43)41(56)50-22-12-16-34(50)39(54)47-32/h7,10,17-18,24,26-27,30-34,36,45,51H,5-6,8-9,11-16,19-23,25,43-44H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)/b10-7+/t27-,30-,31-,32-,33-,34-,36-/m0/s1

Standard InChI Key:  DVNLPYWUFMLUBP-OQIHEVBYSA-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: 813.05

Molecular Weight (Monoisotopic): 812.5160

AlogP: 1.37

#Rotatable Bonds: 13

Polar Surface Area: 258.31

Molecular Species: ZWITTERION

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.11

CX Basic pKa: 10.25

CX LogP: -1.53

CX LogD: -3.58

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: 0.87

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