exo-N-[5-({3-[5-(Acetyl-hydroxy-amino)-pentylcarbamoyl]-propionyl}-hydroxy-amino)-pentyl]-N'-hydroxy-N'-{5-[(4-pentyl-bicyclo[2.2.2]octane-2-carbonyl)-amino]-pentyl}-succinamide

ID: ALA4210574

Chembl Id: CHEMBL4210574

PubChem CID: 145964760

Max Phase: Preclinical

Molecular Formula: C39H70N6O9

Molecular Weight: 767.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC[C@]12CC[C@@H](CC1)[C@@H](C(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)C2

Standard InChI:  InChI=1S/C39H70N6O9/c1-3-4-8-21-39-22-19-32(20-23-39)33(30-39)38(51)42-26-11-7-14-29-45(54)37(50)18-16-35(48)41-25-10-6-13-28-44(53)36(49)17-15-34(47)40-24-9-5-12-27-43(52)31(2)46/h32-33,52-54H,3-30H2,1-2H3,(H,40,47)(H,41,48)(H,42,51)/t32-,33-,39-/m0/s1

Standard InChI Key:  SULMNBXGAWUGSR-SVWFWBBMSA-N

Alternative Forms

1. Parent:

   

   ALA4210574

   ---

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: 767.02

Molecular Weight (Monoisotopic): 766.5204

AlogP: 4.86

#Rotatable Bonds: 29

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: 2.10

CX LogD: 1.98

Aromatic Rings: ┄

Heavy Atoms: 54

QED Weighted: 0.03

Np Likeness Score: 0.23

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