SID51090169

ID: ALA3211518

Cas Number: 1321810-30-3

PubChem CID: 18553347

Max Phase: Preclinical

Molecular Formula: C19H25N3O3

Molecular Weight: 343.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=N\NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)o1

Standard InChI:  InChI=1S/C19H25N3O3/c1-12-2-3-16(25-12)10-21-22-17(23)11-20-18(24)19-7-13-4-14(8-19)6-15(5-13)9-19/h2-3,10,13-15H,4-9,11H2,1H3,(H,20,24)(H,22,23)/b21-10-

Standard InChI Key:  AJWBPGAMEDVVFV-FBHDLOMBSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.8207   -6.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1870   -0.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -4.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -1.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -6.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -6.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -9.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -8.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -7.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951   -7.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -6.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -9.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -6.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0434   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7202   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1369   -2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2432   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0
  2 20  1  0
  2 21  1  0
  3 19  2  0
  4 14  1  0
  4 18  1  0
  5  6  1  0
  5 19  1  0
  6 23  2  0
  7 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
  8 11  1  0
  8 15  1  0
  8 17  1  0
  9 13  1  0
  9 15  1  0
  9 16  1  0
 10 12  1  0
 10 16  1  0
 10 17  1  0
 18 19  1  0
 20 22  2  0
 20 23  1  0
 21 24  2  0
 21 25  1  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3211518

   (3r,5r,7r)-N-(2-((Z)-2-((5-methylfuran-2-yl)methylene)hydrazinyl)-2-oxoethyl)adamantane-1-carboxamide

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: 343.43

Molecular Weight (Monoisotopic): 343.1896

AlogP: 2.37

#Rotatable Bonds: 5

Polar Surface Area: 83.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.58

CX Basic pKa: 0.30

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays