ID: ALA4294621

Max Phase: Preclinical

Molecular Formula: C41H67N15O16

Molecular Weight: 1026.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)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](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C41H67N15O16/c1-18(2)29(54-33(65)19(42)5-3-12-47-40(45)46)38(70)55-13-4-6-24(55)37(69)52-23(17-58)36(68)50-21(34(66)49-20(7-9-26(43)59)35(67)51-22(16-57)32(44)64)8-10-27(60)48-15-25-30(62)31(63)39(72-25)56-14-11-28(61)53-41(56)71/h11,14,18-25,29-31,39,57-58,62-63H,3-10,12-13,15-17,42H2,1-2H3,(H2,43,59)(H2,44,64)(H,48,60)(H,49,66)(H,50,68)(H,51,67)(H,52,69)(H,54,65)(H4,45,46,47)(H,53,61,71)/t19-,20-,21-,22-,23-,24-,25+,29-,30+,31+,39+/m0/s1

Standard InChI Key:  BMKRCGHWMNVMMY-JLRFQVJRSA-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: 1026.08

Molecular Weight (Monoisotopic): 1025.4890

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