ID: ALA5084680

Max Phase: Preclinical

Molecular Formula: C24H36N4O11

Molecular Weight: 556.57

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)N[C@@H](CC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(=O)NCCC

Standard InChI:  InChI=1S/C24H36N4O11/c1-7-9-25-23(35)16(27-18(33)8-2)10-19(34)28-24-20(26-12(3)29)22(38-15(6)32)21(37-14(5)31)17(39-24)11-36-13(4)30/h8,16-17,20-22,24H,2,7,9-11H2,1,3-6H3,(H,25,35)(H,26,29)(H,27,33)(H,28,34)/t16-,17+,20+,21+,22+,24+/m0/s1

Standard InChI Key:  YCBBYIACFLQVNZ-DRYJMCQGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 556.57

Molecular Weight (Monoisotopic): 556.2381

AlogP: -1.65

#Rotatable Bonds: 13

Polar Surface Area: 204.53

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa:

CX LogP: -2.31

CX LogD: -2.31

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: 0.60

References

1.  (2021)  Inhibition of ngly1 for the treatment of cancer, 

Source

Source(1):

• Patent Bioactivity Data