3-{[(4-Oxo-4H-chromen-2-yl)carbonyl]amino}phenyl-ethyl(-methyl)carbamate

ID: ALA4176974

Chembl Id: CHEMBL4176974

PubChem CID: 145974825

Max Phase: Preclinical

Molecular Formula: C20H18N2O5

Molecular Weight: 366.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C)C(=O)Oc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1

Standard InChI:  InChI=1S/C20H18N2O5/c1-3-22(2)20(25)26-14-8-6-7-13(11-14)21-19(24)18-12-16(23)15-9-4-5-10-17(15)27-18/h4-12H,3H2,1-2H3,(H,21,24)

Standard InChI Key:  UHRSSIRDHAWGFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4176974

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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: 366.37

Molecular Weight (Monoisotopic): 366.1216

AlogP: 3.50

#Rotatable Bonds: 4

Polar Surface Area: 88.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.19

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -1.18

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