SID26661902

ID: ALA1726347

Cas Number: 620108-62-5

PubChem CID: 5920595

Max Phase: Preclinical

Molecular Formula: C21H17N3O4

Molecular Weight: 375.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2ccccn2c1=O

Standard InChI:  InChI=1S/C21H17N3O4/c1-13-8-14(2)10-16(9-13)28-19-17(11-15(12-22)21(26)27-3)20(25)24-7-5-4-6-18(24)23-19/h4-11H,1-3H3/b15-11+

Standard InChI Key:  AEFLTQLCLGCAJJ-RVDMUPIBSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.8602    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -2.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -2.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181   -1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 15  1  0
  2  9  2  0
  3 21  1  0
  3 28  1  0
  4 21  2  0
  5  9  1  0
  5 11  1  0
  5 13  1  0
  6 10  1  0
  6 11  2  0
  7 24  3  0
  8  9  1  0
  8 10  2  0
  8 12  1  0
 11 14  1  0
 12 16  2  0
 13 17  2  0
 14 18  2  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 16 24  1  0
 17 18  1  0
 19 22  1  0
 20 23  2  0
 22 25  2  0
 22 26  1  0
 23 25  1  0
 23 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1726347

   methyl (E)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

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: 375.38

Molecular Weight (Monoisotopic): 375.1219

AlogP: 3.18

#Rotatable Bonds: 4

Polar Surface Area: 93.69

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays