3-(2-{[5-(1,2-Dithiolan-3-yl)pentanoyl]amino}ethyl)phenylethyl(methyl)carbamate

ID: ALA4166349

Chembl Id: CHEMBL4166349

PubChem CID: 145954736

Max Phase: Preclinical

Molecular Formula: C20H30N2O3S2

Molecular Weight: 410.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C)C(=O)Oc1cccc(CCNC(=O)CCCCC2CCSS2)c1

Standard InChI:  InChI=1S/C20H30N2O3S2/c1-3-22(2)20(24)25-17-8-6-7-16(15-17)11-13-21-19(23)10-5-4-9-18-12-14-26-27-18/h6-8,15,18H,3-5,9-14H2,1-2H3,(H,21,23)

Standard InChI Key:  AQVRXHXIMMRAKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4166349

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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: 410.61

Molecular Weight (Monoisotopic): 410.1698

AlogP: 4.51

#Rotatable Bonds: 10

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -0.48

References

1. Nesi G, Chen Q, Sestito S, Digiacomo M, Yang X, Wang S, Pi R, Rapposelli S..  (2017)  Nature-based molecules combined with rivastigmine: A symbiotic approach for the synthesis of new agents against Alzheimer's disease.,  141  [PMID:29031070] [10.1016/j.ejmech.2017.10.006]

Source

Source(1):

• Scientific Literature