NA

ID: ALA4798743

PubChem CID: 139555337

Max Phase: Preclinical

Molecular Formula: C19H22O4

Molecular Weight: 314.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3C(=O)OC

Standard InChI:  InChI=1S/C19H22O4/c1-10-8-18-9-19(10,22)7-6-13(18)12-4-5-14(20)11(2)15(12)16(18)17(21)23-3/h4-5,13,16,20,22H,1,6-9H2,2-3H3/t13-,16+,18-,19-/m0/s1

Standard InChI Key:  UNQQIQPXUPDNNA-BIGGFVEDSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   39.3531   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3531   -3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0460   -3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0460   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7389   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7434   -3.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5062   -3.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9798   -2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4990   -2.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7036   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7879   -2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4421   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3118   -2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1534   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0382   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7567   -4.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2240   -4.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5400   -4.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0780   -2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2628   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8643   -1.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.0847   -3.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6453   -3.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.9132   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  9  5  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  1
 10 12  1  0
 11 13  1  0
 12 14  1  0
 13 14  1  0
  3 15  1  0
  7 16  1  1
 16 17  2  0
 16 18  1  0
 13 19  2  0
 14 20  1  0
  8 20  1  0
 14 21  1  6
 18 22  1  0
  2 23  1  0
  9 24  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4798743

   ---

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: 314.38

Molecular Weight (Monoisotopic): 314.1518

AlogP: 2.92

#Rotatable Bonds: 1

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.77

CX Basic pKa: ┄

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: 2.43

References

1. Annand JR,Henderson AR,Cole KS,Maurais AJ,Becerra J,Liu Y,Weerapana E,Koehler AN,Mapp AK,Schindler CS.  (2020)  Gibberellin JRA-003: A Selective Inhibitor of Nuclear Translocation of IKKα.,  11  (10): [PMID:33062173] [10.1021/acsmedchemlett.9b00613]

Source

Source(1):

• Scientific Literature