NA

ID: ALA4863688

PubChem CID: 164620854

Max Phase: Preclinical

Molecular Formula: C24H28O4

Molecular Weight: 380.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)OC(C)(C)C/C2=C1/CC(C)(C)Oc2cc(OC)ccc21

Standard InChI:  InChI=1S/C24H28O4/c1-23(2)13-19(17-9-7-15(25-5)11-21(17)27-23)20-14-24(3,4)28-22-12-16(26-6)8-10-18(20)22/h7-12H,13-14H2,1-6H3/b20-19+

Standard InChI Key:  BLZOZTCDGNBIJQ-FMQUCBEESA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.2751  -13.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750  -13.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910  -12.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292  -16.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5042  -16.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167  -17.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486  -15.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474  -16.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623  -16.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605  -15.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758  -15.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746  -16.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876  -16.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075  -15.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900  -15.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897  -14.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955  -12.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754  -13.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080  -13.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058  -13.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2117  -14.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203  -13.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9186  -13.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2121  -12.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326  -16.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185  -16.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320  -12.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475  -13.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  1  0
 16 20  1  0
 16 18  1  0
 19 17  1  0
 17  2  1  0
  2 18  1  0
 15 16  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  8 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863688

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.48

Molecular Weight (Monoisotopic): 380.1988

AlogP: 5.74

#Rotatable Bonds: 2

Polar Surface Area: 36.92

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: 0.39

References

1. Agarwal K, Gupta K, Sharma K, Khanka S, Singh S, Singh J, Trivedi L, Vasdev PG, Luqman S, Khan F, Singh D, Gupta A..  (2021)  Synthesis and biological evaluation of substituted amide derivatives of C4-ageratochromene dimer analog.,  50  [PMID:34469711] [10.1016/j.bmcl.2021.128340]

Source

Source(1):

• Scientific Literature