ID: ALA4289751

Max Phase: Preclinical

Molecular Formula: C32H57N9O10S

Molecular Weight: 759.93

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](C)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/C32H57N9O10S/c1-13(2)21(29(48)36-16(6)26(45)39-23(17(7)42)31(50)35-15(5)25(34)44)38-28(47)20-10-9-11-41(20)32(51)24(18(8)43)40-30(49)22(14(3)4)37-27(46)19(33)12-52/h13-24,42-43,52H,9-12,33H2,1-8H3,(H2,34,44)(H,35,50)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,40,49)/t15-,16-,17+,18+,19-,20-,21-,22-,23-,24-/m0/s1

Standard InChI Key:  GNQRGQOJVWXFNJ-FNGYCYHBSA-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: 759.93

Molecular Weight (Monoisotopic): 759.3949

AlogP: -4.26

#Rotatable Bonds: 19

Polar Surface Area: 304.48

Molecular Species: NEUTRAL

HBA: 12

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.95

CX Basic pKa: 7.78

CX LogP: -4.31

CX LogD: -4.84

Aromatic Rings: 0

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: -0.07

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