N-[5-({3-[5-(Acetyl-hydroxy-amino)-pentylcarbamoyl]-propionyl}-hydroxy-amino)-pentyl]-N'-{5-[(hexahydro-2,5-methano-pentalene-3a-carbonyl)-amino]-pentyl}-N'-hydroxy-succinamide

ID: ALA4205505

Chembl Id: CHEMBL4205505

PubChem CID: 145975380

Max Phase: Preclinical

Molecular Formula: C35H60N6O9

Molecular Weight: 708.90

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(CC1C3)C2

Standard InChI:  InChI=1S/C35H60N6O9/c1-26(42)39(48)18-8-2-5-15-36-30(43)11-13-32(45)40(49)19-9-3-6-16-37-31(44)12-14-33(46)41(50)20-10-4-7-17-38-34(47)35-24-27-21-28(25-35)23-29(35)22-27/h27-29,48-50H,2-25H2,1H3,(H,36,43)(H,37,44)(H,38,47)

Standard InChI Key:  GZAPWVXIFQXYPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4205505

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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: 708.90

Molecular Weight (Monoisotopic): 708.4422

AlogP: 2.91

#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: 0.23

CX LogP: -0.04

CX LogD: -0.17

Aromatic Rings: ┄

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: 0.13

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