ID: ALA4291217

Max Phase: Preclinical

Molecular Formula: C53H76N12O13S

Molecular Weight: 1121.33

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](CCCCNC(=O)c1ccc(CNC(=O)c2cc(=O)[nH]c3ccccc23)cc1)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/C53H76N12O13S/c1-26(2)40(62-49(74)38-16-12-22-65(38)53(78)43(30(7)67)64-51(76)41(27(3)4)61-47(72)35(54)25-79)50(75)60-37(48(73)63-42(29(6)66)52(77)58-28(5)44(55)69)15-10-11-21-56-45(70)32-19-17-31(18-20-32)24-57-46(71)34-23-39(68)59-36-14-9-8-13-33(34)36/h8-9,13-14,17-20,23,26-30,35,37-38,40-43,66-67,79H,10-12,15-16,21-22,24-25,54H2,1-7H3,(H2,55,69)(H,56,70)(H,57,71)(H,58,77)(H,59,68)(H,60,75)(H,61,72)(H,62,74)(H,63,73)(H,64,76)/t28-,29+,30+,35-,37-,38-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  MWTILWLYKQHUQA-LEGKKJBRSA-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: 1121.33

Molecular Weight (Monoisotopic): 1120.5376

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