N-[5-({3-[5-(Acetyl-hydroxy-amino)-pentylcarbamoyl]-propionyl}-hydroxy-amino)-pentyl]-N'-{5-[2-(3-bromo-adamantan-1-yl)-acetylamino]-pentyl}-N'-hydroxy-succinamide

ID: ALA4206123

Chembl Id: CHEMBL4206123

PubChem CID: 145977642

Max Phase: Preclinical

Molecular Formula: C37H63BrN6O9

Molecular Weight: 815.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CC12CC3CC(CC(Br)(C3)C1)C2

Standard InChI:  InChI=1S/C37H63BrN6O9/c1-28(45)42(51)18-8-2-5-15-39-31(46)11-13-34(49)43(52)19-9-3-6-16-40-32(47)12-14-35(50)44(53)20-10-4-7-17-41-33(48)26-36-22-29-21-30(23-36)25-37(38,24-29)27-36/h29-30,51-53H,2-27H2,1H3,(H,39,46)(H,40,47)(H,41,48)

Standard InChI Key:  VPUGGFJFZDLFEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4206123

   ---

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

Calculated Properties

Molecular Weight: 815.85

Molecular Weight (Monoisotopic): 814.3840

AlogP: 4.20

#Rotatable Bonds: 26

Polar Surface Area: 208.92

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.92

CX Basic pKa: ┄

CX LogP: 0.56

CX LogD: 0.43

Aromatic Rings: ┄

Heavy Atoms: 53

QED Weighted: 0.03

Np Likeness Score: -0.11

References

1. Telfer TJ, Liddell JR, Duncan C, White AR, Codd R..  (2017)  Adamantyl- and other polycyclic cage-based conjugates of desferrioxamine B (DFOB) for treating iron-mediated toxicity in cell models of Parkinson's disease.,  27  (8): [PMID:28285915] [10.1016/j.bmcl.2017.03.001]

Source

Source(1):

• Scientific Literature