SID49645902

ID: ALA1603426

Cas Number: 637753-28-7

PubChem CID: 6065235

Max Phase: Preclinical

Molecular Formula: C25H29NO5

Molecular Weight: 423.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(C)oc3c(CN4CCCC(C)C4)c(O)ccc3c2=O)cc1OC

Standard InChI:  InChI=1S/C25H29NO5/c1-15-6-5-11-26(13-15)14-19-20(27)9-8-18-24(28)23(16(2)31-25(18)19)17-7-10-21(29-3)22(12-17)30-4/h7-10,12,15,27H,5-6,11,13-14H2,1-4H3

Standard InChI Key:  KMVXTAKCDMFHMQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.6753   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4681   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -3.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 12  1  0
  2 10  2  0
  3 14  1  0
  4 20  1  0
  4 29  1  0
  5 21  1  0
  5 30  1  0
  6 17  1  0
  6 24  1  0
  6 25  1  0
  7  8  1  0
  7 11  2  0
  8 10  1  0
  8 15  2  0
  9 10  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
 11 17  1  0
 12 22  1  0
 13 18  1  0
 13 19  2  0
 14 16  2  0
 15 16  1  0
 18 20  2  0
 19 23  1  0
 20 21  1  0
 21 23  2  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 26 31  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603426

   3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-((3-methylpiperidin-1-yl)methyl)-4H-chromen-4-one

Molecule Features

Natural Product: Yes

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: 423.51

Molecular Weight (Monoisotopic): 423.2046

AlogP: 4.72

#Rotatable Bonds: 5

Polar Surface Area: 72.14

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.31

CX Basic pKa: 8.39

CX LogP: 2.73

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -0.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays