N-[5-({3-[5-(Acetyl-hydroxy-amino)-pentylcarbamoyl]-propionyl}-hydroxy-amino)-pentyl]-N'-hydroxy-N'-{5-[(3,5,7-trimethyl-adamantane-1-carbonyl)-amino]-pentyl}-succinamide

ID: ALA4217824

Chembl Id: CHEMBL4217824

PubChem CID: 145974043

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)C12CC3(C)CC(C)(CC(C)(C3)C1)C2

Standard InChI:  InChI=1S/C39H68N6O9/c1-30(46)43(52)21-11-5-8-18-40-31(47)14-16-33(49)44(53)22-12-6-9-19-41-32(48)15-17-34(50)45(54)23-13-7-10-20-42-35(51)39-27-36(2)24-37(3,28-39)26-38(4,25-36)29-39/h52-54H,5-29H2,1-4H3,(H,40,47)(H,41,48)(H,42,51)

Standard InChI Key:  IZSXVUWHGSLPMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4217824

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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: 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: 1.23

CX LogP: 1.30

CX LogD: 1.18

Aromatic Rings: ┄

Heavy Atoms: 54

QED Weighted: 0.04

Np Likeness Score: 0.00

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