N-[5-({3-[5-(Acetyl-hydroxy-amino)-pentylcarbamoyl]-propionyl}-hydroxy-amino)-pentyl]-N'-{5-[(bicyclo[3.3.1]nonane-3-carbonyl)-amino]-pentyl}-N'-hydroxy-succinamide

ID: ALA4204448

Chembl Id: CHEMBL4204448

PubChem CID: 145978722

Max Phase: Preclinical

Molecular Formula: C35H62N6O9

Molecular Weight: 710.91

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)C1CC2CCCC(C2)C1

Standard InChI:  InChI=1S/C35H62N6O9/c1-27(42)39(48)21-8-2-5-18-36-31(43)14-16-33(45)40(49)22-9-3-6-19-37-32(44)15-17-34(46)41(50)23-10-4-7-20-38-35(47)30-25-28-12-11-13-29(24-28)26-30/h28-30,48-50H,2-26H2,1H3,(H,36,43)(H,37,44)(H,38,47)

Standard InChI Key:  AFNPQVXEFPEFRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4204448

   ---

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: 710.91

Molecular Weight (Monoisotopic): 710.4578

AlogP: 3.30

#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: ┄

CX LogP: 0.47

CX LogD: 0.34

Aromatic Rings: ┄

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: -0.05

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