ID: ALA4101712

Max Phase: Preclinical

Molecular Formula: C42H60N6O17S

Molecular Weight: 953.03

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]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C[C@H]1C(N)=O

Standard InChI:  InChI=1S/C42H60N6O17S/c1-66-12-11-25(47-38(59)24(43)13-21-7-9-22(51)10-8-21)39(60)45-16-30(52)46-26(14-20-5-3-2-4-6-20)40(61)48-17-23(15-27(48)37(44)58)62-41-35(57)33(55)36(29(19-50)64-41)65-42-34(56)32(54)31(53)28(18-49)63-42/h2-10,23-29,31-36,41-42,49-51,53-57H,11-19,43H2,1H3,(H2,44,58)(H,45,60)(H,46,52)(H,47,59)/t23-,24-,25+,26-,27-,28-,29+,31+,32+,33+,34-,35+,36+,41+,42+/m0/s1

Standard InChI Key:  LDKMYXVTHNNGBM-PPYJAVFUSA-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: 953.03

Molecular Weight (Monoisotopic): 952.3736

AlogP: -5.56

#Rotatable Bonds: 21

Polar Surface Area: 375.48

Molecular Species: NEUTRAL

HBA: 19

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.51

CX Basic pKa: 7.73

CX LogP: -5.00

CX LogD: -5.36

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: 0.55

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