ID: ALA2313335

Max Phase: Preclinical

Molecular Formula: C37H39N7O12

Molecular Weight: 773.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C37H39N7O12/c38-41-39-15-6-16-52-36-29(44-34(50)23-9-4-5-10-24(23)35(44)51)31(48)33(27(19-46)55-36)56-37-32(49)28(30(47)26(18-45)54-37)43-17-25(40-42-43)20-11-13-22(14-12-20)53-21-7-2-1-3-8-21/h1-5,7-14,17,26-33,36-37,45-49H,6,15-16,18-19H2/t26-,27-,28+,29-,30+,31-,32-,33-,36-,37+/m1/s1

Standard InChI Key:  CMRMTZCSSSYBBI-ZGYIDIDBSA-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: 773.76

Molecular Weight (Monoisotopic): 773.2657

AlogP: 1.56

#Rotatable Bonds: 14

Polar Surface Area: 264.15

Molecular Species: ACID

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.56

CX Basic pKa:

CX LogP: 1.64

CX LogD: 1.52

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.04

Np Likeness Score: 0.28

References

1. van Hattum H, Branderhorst HM, Moret EE, Nilsson UJ, Leffler H, Pieters RJ..  (2013)  Tuning the preference of thiodigalactoside- and lactosamine-based ligands to galectin-3 over galectin-1.,  56  (3): [PMID:23281927] [10.1021/jm301677r]

Source

Source(1):

• Scientific Literature