3-((4-methoxyphenyl)(4-methylpiperazin-1-yl)methyl)-2-phenyl-1H-indol-1-ol

ID: ALA5283368

Max Phase: Preclinical

Molecular Formula: C27H29N3O2

Molecular Weight: 427.55

Names and Identifiers

Canonical SMILES:  COc1ccc(C(c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C27H29N3O2/c1-28-16-18-29(19-17-28)26(21-12-14-22(32-2)15-13-21)25-23-10-6-7-11-24(23)30(31)27(25)20-8-4-3-5-9-20/h3-15,26,31H,16-19H2,1-2H3

Standard InChI Key:  BBAJRFXAJHAPJE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.2118    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2172    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.8298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0598   -0.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2246   -2.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8434    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4976    2.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 27  1  0
 29 28  2  0
 10 29  1  0
 22 30  1  0
 30 31  1  0
  9 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283368

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.55

Molecular Weight (Monoisotopic): 427.2260

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 40.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.84

CX Basic pKa: 7.99

CX LogP: 4.38

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.58

References

1. Li X, Dou J, You Q, Jiang Z..  (2021)  Inhibitors of BCL2A1/Bfl-1 protein: Potential stock in cancer therapy.,  220  [PMID:34034128] [10.1016/j.ejmech.2021.113539]

Source

Source(1):

• Scientific Literature