NA

ID: ALA4795168

Chembl Id: CHEMBL4795168

PubChem CID: 53239164

Max Phase: Preclinical

Molecular Formula: C20H20O7

Molecular Weight: 372.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC

Standard InChI:  InChI=1S/C20H20O7/c1-9-14(22)19-8-18(9,25)6-4-10(19)20-7-5-11(21)17(2,16(24)27-20)13(20)12(19)15(23)26-3/h5,7,10,12-13,25H,1,4,6,8H2,2-3H3/t10-,12-,13-,17-,18+,19-,20-/m1/s1

Standard InChI Key:  OKDMSRHXSWADEP-FJXLXCJVSA-N

Alternative Forms

1. Parent:

   

   ALA4795168

   methyl (1R,2R,5S,8R,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-7,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

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: 372.37

Molecular Weight (Monoisotopic): 372.1209

AlogP: 0.50

#Rotatable Bonds: 1

Polar Surface Area: 106.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.97

CX Basic pKa: ┄

CX LogP: 1.11

CX LogD: 1.11

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: 2.70

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