ID: ALA4286333

Max Phase: Preclinical

Molecular Formula: C45H74N12O17S

Molecular Weight: 1087.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)NCCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C45H74N12O17S/c1-19(2)30(53-39(67)26-9-8-14-56(26)43(71)33(23(7)59)55-41(69)31(20(3)4)52-37(65)24(46)18-75)40(68)50-25(38(66)54-32(22(6)58)42(70)49-21(5)36(47)64)10-11-28(60)48-13-16-73-17-27-34(62)35(63)44(74-27)57-15-12-29(61)51-45(57)72/h12,15,19-27,30-35,44,58-59,62-63,75H,8-11,13-14,16-18,46H2,1-7H3,(H2,47,64)(H,48,60)(H,49,70)(H,50,68)(H,52,65)(H,53,67)(H,54,66)(H,55,69)(H,51,61,72)/t21-,22+,23+,24-,25-,26-,27+,30-,31-,32-,33-,34+,35+,44+/m0/s1

Standard InChI Key:  CLVGYSMLYKOMKL-NENQSVHXSA-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: 1087.22

Molecular Weight (Monoisotopic): 1086.5016

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. Zhang H, Tomašič T, Shi J, Weiss M, Ruijtenbeek R, Anderluh M, Pieters RJ..  (2018)  Inhibition of O-GlcNAc transferase (OGT) by peptidic hybrids.,  9  (5): [PMID:30108977] [10.1039/C8MD00115D]

Source

Source(1):

• Scientific Literature