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

ID: ALA4210466

Chembl Id: CHEMBL4210466

PubChem CID: 145963844

Max Phase: Preclinical

Molecular Formula: C39H68N6O9

Molecular Weight: 765.01

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(C)(CC(C)(C3)C1)C2

Standard InChI:  InChI=1S/C39H68N6O9/c1-30(46)43(52)20-10-4-7-17-40-32(47)13-15-35(50)44(53)21-11-5-8-18-41-33(48)14-16-36(51)45(54)22-12-6-9-19-42-34(49)26-39-25-31-23-37(2,28-39)27-38(3,24-31)29-39/h31,52-54H,4-29H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)

Standard InChI Key:  QIWTWOZMQZRBET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4210466

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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: 765.01

Molecular Weight (Monoisotopic): 764.5048

AlogP: 4.47

#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: 0.93

CX LogD: 0.81

Aromatic Rings: ┄

Heavy Atoms: 54

QED Weighted: 0.04

Np Likeness Score: 0.01

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