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

ID: ALA4209395

Chembl Id: CHEMBL4209395

PubChem CID: 145967071

Max Phase: Preclinical

Molecular Formula: C37H64N6O10

Molecular Weight: 752.95

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(O)(C3)C1)C2

Standard InChI:  InChI=1S/C37H64N6O10/c1-28(44)41(51)18-8-2-5-15-38-31(45)11-13-34(48)42(52)19-9-3-6-16-39-32(46)12-14-35(49)43(53)20-10-4-7-17-40-33(47)26-36-22-29-21-30(23-36)25-37(50,24-29)27-36/h29-30,50-53H,2-27H2,1H3,(H,38,45)(H,39,46)(H,40,47)

Standard InChI Key:  QGNCZRXDZXUCIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4209395

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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: 752.95

Molecular Weight (Monoisotopic): 752.4684

AlogP: 2.80

#Rotatable Bonds: 26

Polar Surface Area: 229.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.92

CX Basic pKa: ┄

CX LogP: -0.98

CX LogD: -1.11

Aromatic Rings: ┄

Heavy Atoms: 53

QED Weighted: 0.04

Np Likeness Score: -0.02

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