ID: ALA4287384

Max Phase: Preclinical

Molecular Formula: C30H54N12O10

Molecular Weight: 742.84

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](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C30H54N12O10/c1-14(2)22(41-25(48)16(31)6-4-10-36-30(34)35)29(52)42-11-5-7-20(42)28(51)40-19(13-44)27(50)37-15(3)24(47)38-17(8-9-21(32)45)26(49)39-18(12-43)23(33)46/h14-20,22,43-44H,4-13,31H2,1-3H3,(H2,32,45)(H2,33,46)(H,37,50)(H,38,47)(H,39,49)(H,40,51)(H,41,48)(H4,34,35,36)/t15-,16-,17-,18-,19-,20-,22-/m0/s1

Standard InChI Key:  SSDFWPVZMQRIJU-LBYOCRPYSA-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: 742.84

Molecular Weight (Monoisotopic): 742.4086

AlogP: -6.60

#Rotatable Bonds: 22

Polar Surface Area: 380.37

Molecular Species: BASE

HBA: 12

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.30

CX Basic pKa: 11.89

CX LogP: -8.29

CX LogD: -10.54

Aromatic Rings: 0

Heavy Atoms: 52

QED Weighted: 0.03

Np Likeness Score: 0.05

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