N-(N-(2-chlorobenzyl)carbamimidoyl)-2-(4,5-dimethoxy-2-nitrophenyl)acetamide

ID: ALA3321917

Chembl Id: CHEMBL3321917

PubChem CID: 118709825

Max Phase: Preclinical

Molecular Formula: C18H19ClN4O5

Molecular Weight: 406.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CC(=O)NC(=N)NCc2ccccc2Cl)c([N+](=O)[O-])cc1OC

Standard InChI:  InChI=1S/C18H19ClN4O5/c1-27-15-7-12(14(23(25)26)9-16(15)28-2)8-17(24)22-18(20)21-10-11-5-3-4-6-13(11)19/h3-7,9H,8,10H2,1-2H3,(H3,20,21,22,24)

Standard InChI Key:  IAFNAOLFUJQPAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3321917

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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: 406.83

Molecular Weight (Monoisotopic): 406.1044

AlogP: 2.65

#Rotatable Bonds: 7

Polar Surface Area: 126.58

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.53

CX Basic pKa: 8.54

CX LogP: 2.76

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.28

Np Likeness Score: -1.08

References

1. Grädler U, Czodrowski P, Tsaklakidis C, Klein M, Werkmann D, Lindemann S, Maskos K, Leuthner B..  (2014)  Structure-based optimization of non-peptidic Cathepsin D inhibitors.,  24  (17): [PMID:25086681] [10.1016/j.bmcl.2014.07.054]

Source

Source(1):

• Scientific Literature