ID: ALA4294223

Max Phase: Preclinical

Molecular Formula: C43H70N12O16S

Molecular Weight: 1043.17

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)NC[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/C43H70N12O16S/c1-17(2)28(51-37(65)24-9-8-13-54(24)41(69)31(21(7)57)53-39(67)29(18(3)4)50-35(63)22(44)16-72)38(66)48-23(36(64)52-30(20(6)56)40(68)47-19(5)34(45)62)10-11-26(58)46-15-25-32(60)33(61)42(71-25)55-14-12-27(59)49-43(55)70/h12,14,17-25,28-33,42,56-57,60-61,72H,8-11,13,15-16,44H2,1-7H3,(H2,45,62)(H,46,58)(H,47,68)(H,48,66)(H,50,63)(H,51,65)(H,52,64)(H,53,67)(H,49,59,70)/t19-,20+,21+,22-,23-,24-,25+,28-,29-,30-,31-,32+,33+,42+/m0/s1

Standard InChI Key:  SKYWPXKMJASVAN-YFRVPUSZSA-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: 1043.17

Molecular Weight (Monoisotopic): 1042.4753

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