N-[5-({3-[5-(Acetyl-hydroxy-amino)-pentylcarbamoyl]-propionyl}-hydroxy-amino)-pentyl]-N'-hydroxy-N'-(5-{[3-(4-nitro-phenyl)-adamantane-1-carbonyl]-amino}-pentyl)-succinamide

ID: ALA4206976

Chembl Id: CHEMBL4206976

PubChem CID: 145976180

Max Phase: Preclinical

Molecular Formula: C42H65N7O11

Molecular Weight: 844.02

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)C12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2

Standard InChI:  InChI=1S/C42H65N7O11/c1-31(50)46(56)22-8-2-5-19-43-36(51)15-17-38(53)47(57)23-9-3-6-20-44-37(52)16-18-39(54)48(58)24-10-4-7-21-45-40(55)42-28-32-25-33(29-42)27-41(26-32,30-42)34-11-13-35(14-12-34)49(59)60/h11-14,32-33,56-58H,2-10,15-30H2,1H3,(H,43,51)(H,44,52)(H,45,55)

Standard InChI Key:  VSEHCUZBFGLGOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4206976

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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: 844.02

Molecular Weight (Monoisotopic): 843.4742

AlogP: 4.53

#Rotatable Bonds: 27

Polar Surface Area: 252.06

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.92

CX Basic pKa: 0.48

CX LogP: 1.78

CX LogD: 1.65

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.03

Np Likeness Score: -0.32

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