1-benzyl-4-(2-(benzylamino)ethoxy)indolin-2-one

ID: ALA4874675

PubChem CID: 164625686

Max Phase: Preclinical

Molecular Formula: C24H24N2O2

Molecular Weight: 372.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1Cc2c(OCCNCc3ccccc3)cccc2N1Cc1ccccc1

Standard InChI:  InChI=1S/C24H24N2O2/c27-24-16-21-22(26(24)18-20-10-5-2-6-11-20)12-7-13-23(21)28-15-14-25-17-19-8-3-1-4-9-19/h1-13,25H,14-18H2

Standard InChI Key:  FMHXVPVWIUUUBY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   39.0131   -3.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4421   -2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7264   -1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1554   -1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8719   -2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5851   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3015   -2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.0147   -1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   45.4469   -3.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1611   -3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1554   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4392   -1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.8984   -4.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7118   -4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0477   -3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3432   -5.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5366   -4.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2884   -4.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4827   -3.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.1818   -5.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9869   -5.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1216   -5.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874675

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 372.47

Molecular Weight (Monoisotopic): 372.1838

AlogP: 3.94

#Rotatable Bonds: 8

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.41

CX Basic pKa: 8.93

CX LogP: 3.86

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -0.88

References

1. Wichur T, Godyń J, Góral I, Latacz G, Bucki A, Siwek A, Głuch-Lutwin M, Mordyl B, Śniecikowska J, Walczak M, Knez D, Jukič M, Sałat K, Gobec S, Kołaczkowski M, Malawska B, Brazzolotto X, Więckowska A..  (2021)  Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT₆R antagonists with β-amyloid anti-aggregation properties.,  225  [PMID:34530376] [10.1016/j.ejmech.2021.113792]

Source

Source(1):

• Scientific Literature