SID87692457

ID: ALA1732080

PubChem CID: 44631800

Max Phase: Preclinical

Molecular Formula: C20H20N2O3

Molecular Weight: 336.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCC(CO)CC1

Standard InChI:  InChI=1S/C20H20N2O3/c23-13-14-7-9-22(10-8-14)20(24)16-12-18(19-6-3-11-25-19)21-17-5-2-1-4-15(16)17/h1-6,11-12,14,23H,7-10,13H2

Standard InChI Key:  NPHZACLZSVUTFI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.9153    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -1.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -3.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -1.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    2.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    1.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 23  1  0
  2 10  2  0
  3 25  1  0
  4  8  2  0
  4  9  1  0
  5 10  1  0
  5 16  1  0
  5 17  1  0
  6  7  2  0
  6 10  1  0
  6 11  1  0
  7  8  1  0
  7 13  1  0
  8 14  1  0
  9 11  2  0
  9 12  1  0
 12 15  2  0
 13 18  2  0
 14 19  2  0
 15 24  1  0
 16 21  1  0
 17 22  1  0
 18 19  1  0
 20 21  1  0
 20 22  1  0
 20 25  1  0
 23 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1732080

   [2-(2-Furyl)-4-quinolyl]-(4-methylolpiperidino)methanone

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: 336.39

Molecular Weight (Monoisotopic): 336.1474

AlogP: 3.34

#Rotatable Bonds: 3

Polar Surface Area: 66.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.29

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays