exo-N-[5-({3-[5-(Acetyl-hydroxy-amino)-pentylcarbamoyl]-propionyl}-hydroxy-amino)-pentyl]-N'-{5-[((2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl)-amino]-pentyl}-N'-hydroxy-succinamide

ID: ALA4216617

Chembl Id: CHEMBL4216617

PubChem CID: 145972364

Max Phase: Preclinical

Molecular Formula: C33H56N6O9

Molecular Weight: 680.84

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@H]1C[C@H]2C=C[C@H]1C2

Standard InChI:  InChI=1S/C33H56N6O9/c1-25(40)37(46)20-8-2-5-17-34-29(41)13-15-31(43)38(47)21-9-3-6-18-35-30(42)14-16-32(44)39(48)22-10-4-7-19-36-33(45)28-24-26-11-12-27(28)23-26/h11-12,26-28,46-48H,2-10,13-24H2,1H3,(H,34,41)(H,35,42)(H,36,45)/t26-,27-,28-/m0/s1

Standard InChI Key:  RWUCZCBXYLZQSM-KCHLEUMXSA-N

Alternative Forms

1. Parent:

   

   ALA4216617

   ---

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: 680.84

Molecular Weight (Monoisotopic): 680.4109

AlogP: 2.29

#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: ┄

CX LogP: -0.78

CX LogD: -0.91

Aromatic Rings: ┄

Heavy Atoms: 48

QED Weighted: 0.04

Np Likeness Score: -0.04

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