ID: ALA4758087

Max Phase: Preclinical

Molecular Formula: C23H24O6

Molecular Weight: 396.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cc2c(C(=O)OC)coc2c(C)c1[C@@H]3C(=O)OC

Standard InChI:  InChI=1S/C23H24O6/c1-11-8-22-10-23(11,26)6-5-16(22)14-7-13-15(20(24)27-3)9-29-19(13)12(2)17(14)18(22)21(25)28-4/h7,9,16,18,26H,1,5-6,8,10H2,2-4H3/t16-,18+,22-,23-/m0/s1

Standard InChI Key:  IVJHTQWYRFAICV-GFHCSAFJSA-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: 396.44

Molecular Weight (Monoisotopic): 396.1573

AlogP: 3.74

#Rotatable Bonds: 2

Polar Surface Area: 85.97

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: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: 1.89

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