exo-N-[5-({3-[5-(Acetyl-hydroxy-amino)-pentylcarbamoyl]-propionyl}-hydroxy-amino)-pentyl]-N'-[5-(2-bicyclo[2.2.1]hept-2-yl-acetylamino)-pentyl]-N'-hydroxy-succinamide

ID: ALA4203981

Chembl Id: CHEMBL4203981

PubChem CID: 145975087

Max Phase: Preclinical

Molecular Formula: C34H60N6O9

Molecular Weight: 696.89

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)C[C@H]1C[C@H]2CC[C@H]1C2

Standard InChI:  InChI=1S/C34H60N6O9/c1-26(41)38(47)20-8-2-5-17-35-30(42)13-15-33(45)39(48)21-9-3-6-18-36-31(43)14-16-34(46)40(49)22-10-4-7-19-37-32(44)25-29-24-27-11-12-28(29)23-27/h27-29,47-49H,2-25H2,1H3,(H,35,42)(H,36,43)(H,37,44)/t27-,28-,29+/m0/s1

Standard InChI Key:  LCDOFTIPCVJCSH-YTCPBCGMSA-N

Alternative Forms

1. Parent:

   

   ALA4203981

   ---

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: 696.89

Molecular Weight (Monoisotopic): 696.4422

AlogP: 2.91

#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: -0.23

CX LogD: -0.36

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.04

Np Likeness Score: 0.06

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