NA

ID: ALA4562303

Chembl Id: CHEMBL4562303

PubChem CID: 155558726

Max Phase: Preclinical

Molecular Formula: C47H70N4O9

Molecular Weight: 835.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2COCc3cn(nn3)C[C@H]3O[C@H](CCN(CCc4ccc5ccccc5c4)CC[C@H]1O2)[C@H](OCCC(C)C)[C@H]1OC(C)(C)O[C@H]13

Standard InChI:  InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1

Standard InChI Key:  KBUZNRXQGIRPQQ-QRCVUCAASA-N

Alternative Forms

1. Parent:

   

   ALA4562303

   ---

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

Calculated Properties

Molecular Weight: 835.10

Molecular Weight (Monoisotopic): 834.5143

AlogP: 6.72

#Rotatable Bonds: 11

Polar Surface Area: 117.02

Molecular Species: BASE

HBA: 13

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.09

CX LogP: 6.88

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.20

Np Likeness Score: 0.11

References

1. Negi A, Reilly CO, Jarikote DV, Zhou J, Murphy PV..  (2019)  Multi-targeting protein-protein interaction inhibitors: Evolution of macrocyclic ligands with embedded carbohydrates (MECs) to improve selectivity.,  176  [PMID:31112891] [10.1016/j.ejmech.2019.04.064]

Source

Source(1):

• Scientific Literature