N-[5-({3-[5-(Acetyl-hydroxy-amino)-pentylcarbamoyl]-propionyl}-hydroxy-amino)-pentyl]-N'-{5-[(3-bromo-adamantane-1-carbonyl)-amino]-pentyl}-N'-hydroxy-succinamide

ID: ALA4203650

Chembl Id: CHEMBL4203650

PubChem CID: 145977783

Max Phase: Preclinical

Molecular Formula: C36H61BrN6O9

Molecular Weight: 801.82

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)C12CC3CC(CC(Br)(C3)C1)C2

Standard InChI:  InChI=1S/C36H61BrN6O9/c1-27(44)41(50)18-8-2-5-15-38-30(45)11-13-32(47)42(51)19-9-3-6-16-39-31(46)12-14-33(48)43(52)20-10-4-7-17-40-34(49)35-22-28-21-29(23-35)25-36(37,24-28)26-35/h28-29,50-52H,2-26H2,1H3,(H,38,45)(H,39,46)(H,40,49)

Standard InChI Key:  XZAZRPUYELYOME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4203650

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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: 801.82

Molecular Weight (Monoisotopic): 800.3683

AlogP: 3.81

#Rotatable Bonds: 25

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: 0.48

CX LogP: 0.63

CX LogD: 0.50

Aromatic Rings: ┄

Heavy Atoms: 52

QED Weighted: 0.03

Np Likeness Score: -0.18

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