SID131464433

ID: ALA3183159

PubChem CID: 54668920

Max Phase: Preclinical

Molecular Formula: C31H32N2O2

Molecular Weight: 464.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1

Standard InChI:  InChI=1S/C31H32N2O2/c34-23-29-31(27-17-15-25(16-18-27)14-13-24-9-3-1-4-10-24)28-22-32(19-7-8-20-33(28)29)30(35)21-26-11-5-2-6-12-26/h1-6,9-12,15-18,28-29,31,34H,7-8,19-23H2/t28-,29-,31+/m1/s1

Standard InChI Key:  WYEAORYGKBQIID-XQKNLLDYSA-N

Molfile:  

     RDKit          2D

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    2.8167    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3335    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    2.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639    2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    2.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7594    3.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    3.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0
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  5  6  1  0
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 17 19  2  0
 18 19  1  0
 19 22  1  0
 21 23  1  0
 22 24  3  0
 23 25  2  0
 23 26  1  0
 24 27  1  0
 25 28  1  0
 26 29  2  0
 27 31  2  0
 27 32  1  0
 28 30  2  0
 29 30  1  0
 31 33  1  0
 32 34  2  0
 33 35  2  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3183159

   1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone

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: 464.61

Molecular Weight (Monoisotopic): 464.2464

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 43.78

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.63

CX LogP: 4.73

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -0.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays