ID: ALA4781876

Max Phase: Preclinical

Molecular Formula: C19H18O6

Molecular Weight: 342.35

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@@H]2OC(=O)[C@H]3[C@@H]4[C@@]5(C)C(=O)C=C[C@@]4(OC5=O)[C@@H]4CC[C@]1(O)C[C@]234

Standard InChI:  InChI=1S/C19H18O6/c1-8-13-18-7-17(8,23)5-3-9(18)19-6-4-10(20)16(2,15(22)25-19)12(19)11(18)14(21)24-13/h4,6,9,11-13,23H,1,3,5,7H2,2H3/t9-,11-,12-,13+,16-,17+,18-,19-/m1/s1

Standard InChI Key:  VQCZGDDSUJGRNQ-KBWOSQCISA-N

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

Properties

Molecular Weight: 342.35

Molecular Weight (Monoisotopic): 342.1103

AlogP: 0.69

#Rotatable Bonds: 0

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.71

CX LogD: 0.71

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: 3.12

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