ID: ALA5186926

Max Phase: Preclinical

Molecular Formula: C73H125N11O35S

Molecular Weight: 1748.91

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCCCCNC(=O)CCCCC(=O)NCCN(CCC(=O)NCCNC(=O)CCCCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CCC(=O)NCCNC(=O)CCCCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CC(=O)NO)cc1

Standard InChI:  InChI=1S/C73H125N11O35S/c1-111-43-18-20-44(21-19-43)120(109,110)84(38-57(97)82-108)32-11-3-2-10-24-74-49(89)12-4-7-15-52(92)79-29-35-83(33-22-55(95)77-27-25-75-50(90)13-5-8-16-53(93)80-30-36-112-70-66(106)62(102)68(47(41-87)116-70)118-72-64(104)60(100)58(98)45(39-85)114-72)34-23-56(96)78-28-26-76-51(91)14-6-9-17-54(94)81-31-37-113-71-67(107)63(103)69(48(42-88)117-71)119-73-65(105)61(101)59(99)46(40-86)115-73/h18-21,45-48,58-73,85-88,98-108H,2-17,22-42H2,1H3,(H,74,89)(H,75,90)(H,76,91)(H,77,95)(H,78,96)(H,79,92)(H,80,93)(H,81,94)(H,82,97)/t45-,46-,47-,48-,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+/m1/s1

Standard InChI Key:  IAPGYEXCZBOFIX-POHNHZBWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1748.91

Molecular Weight (Monoisotopic): 1747.8060

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. Manning JC, Baldoneschi V, Romero-Hernández LL, Pichler KM, GarcÍa Caballero G, André S, Kutzner TJ, Ludwig AK, Zullo V, Richichi B, Windhager R, Kaltner H, Toegel S, Gabius HJ, Murphy PV, Nativi C..  (2022)  Targeting osteoarthritis-associated galectins and an induced effector class by a ditopic bifunctional reagent: Impact of its glycan part on binding measured in the tissue context.,  75  [PMID:36327696] [10.1016/j.bmc.2022.117068]

Source

Source(1):

• Scientific Literature