ID: ALA4095111

Max Phase: Preclinical

Molecular Formula: C30H40N6O6S

Molecular Weight: 612.75

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)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C30H40N6O6S/c1-43-15-13-23(35-28(40)22(31)16-20-9-11-21(37)12-10-20)29(41)33-18-26(38)34-24(17-19-6-3-2-4-7-19)30(42)36-14-5-8-25(36)27(32)39/h2-4,6-7,9-12,22-25,37H,5,8,13-18,31H2,1H3,(H2,32,39)(H,33,41)(H,34,38)(H,35,40)/t22-,23+,24-,25-/m0/s1

Standard InChI Key:  UIRWGVLTPPSGEN-NDBXHCKUSA-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: 612.75

Molecular Weight (Monoisotopic): 612.2730

AlogP: -0.18

#Rotatable Bonds: 15

Polar Surface Area: 196.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 7.73

CX LogP: -0.31

CX LogD: -0.67

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -0.34

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