ID: ALA4064725

Max Phase: Preclinical

Molecular Formula: C36H50N6O12S

Molecular Weight: 790.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@H]1C(N)=O

Standard InChI:  InChI=1S/C36H50N6O12S/c1-55-12-11-24(41-33(50)23(37)13-20-7-9-21(44)10-8-20)34(51)39-16-28(45)40-25(14-19-5-3-2-4-6-19)35(52)42-17-22(15-26(42)32(38)49)53-36-31(48)30(47)29(46)27(18-43)54-36/h2-10,22-27,29-31,36,43-44,46-48H,11-18,37H2,1H3,(H2,38,49)(H,39,51)(H,40,45)(H,41,50)/t22-,23-,24+,25-,26-,27+,29+,30-,31-,36-/m0/s1

Standard InChI Key:  NVXBSVRJYKSJFK-LPNRQUNZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 790.89

Molecular Weight (Monoisotopic): 790.3207

AlogP: -3.39

#Rotatable Bonds: 18

Polar Surface Area: 296.33

Molecular Species: NEUTRAL

HBA: 14

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 7.73

CX LogP: -3.23

CX LogD: -3.59

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.07

Np Likeness Score: 0.46

References

1. Rosa M, Gonzalez-Nunez V, Barreto-Valer K, Marcelo F, Sánchez-Sánchez J, Calle LP, Arévalo JC, Rodríguez RE, Jiménez-Barbero J, Arsequell G, Valencia G..  (2017)  Role of the sugar moiety on the opioid receptor binding and conformation of a series of enkephalin neoglycopeptides.,  25  (7): [PMID:28284867] [10.1016/j.bmc.2017.02.052]

Source

Source(1):

• Scientific Literature