1-benzyl-4-(2-(3-methylbenzylamino)ethoxy)indolin-2-one

ID: ALA4873096

PubChem CID: 164619932

Max Phase: Preclinical

Molecular Formula: C25H26N2O2

Molecular Weight: 386.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(CNCCOc2cccc3c2CC(=O)N3Cc2ccccc2)c1

Standard InChI:  InChI=1S/C25H26N2O2/c1-19-7-5-10-21(15-19)17-26-13-14-29-24-12-6-11-23-22(24)16-25(28)27(23)18-20-8-3-2-4-9-20/h2-12,15,26H,13-14,16-18H2,1H3

Standard InChI Key:  JGMWMHBTXUDMOB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.8773  -10.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057  -10.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218  -10.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348  -10.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508  -10.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0496  -12.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673  -12.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4942  -13.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880  -13.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400  -12.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0788  -12.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338  -13.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386  -13.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768  -13.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 28 23  1  0
 20 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4873096

   ---

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: 386.50

Molecular Weight (Monoisotopic): 386.1994

AlogP: 4.25

#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: 8.95

CX LogP: 4.38

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.03

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