(S)-2-Butylamino-3-(1H-indol-3-yl)-N-[2-(1-phenyl-piperidin-4-yl)-ethyl]-propionamide

ID: ALA4790897

PubChem CID: 162672086

Max Phase: Preclinical

Molecular Formula: C28H38N4O

Molecular Weight: 446.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C28H38N4O/c1-2-3-16-29-27(20-23-21-31-26-12-8-7-11-25(23)26)28(33)30-17-13-22-14-18-32(19-15-22)24-9-5-4-6-10-24/h4-12,21-22,27,29,31H,2-3,13-20H2,1H3,(H,30,33)/t27-/m0/s1

Standard InChI Key:  OMOPSQMYPFJDOT-MHZLTWQESA-N

Molfile:  

 
     RDKit          2D

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    5.1734  -22.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4790897

   ---

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: 446.64

Molecular Weight (Monoisotopic): 446.3046

AlogP: 4.89

#Rotatable Bonds: 11

Polar Surface Area: 60.16

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.06

CX LogP: 5.09

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.70

References

1. Meden A,Knez D,Malikowska-Racia N,Brazzolotto X,Nachon F,Svete J,Sałat K,Grošelj U,Gobec S.  (2020)  Structure-activity relationship study of tryptophan-based butyrylcholinesterase inhibitors.,  208  [PMID:32919297] [10.1016/j.ejmech.2020.112766]

Source

Source(1):

• Scientific Literature