ID: ALA4759315

Max Phase: Preclinical

Molecular Formula: C19H21BrO4

Molecular Weight: 393.28

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cc(Br)c(O)c(C)c1[C@@H]3C(=O)OC

Standard InChI:  InChI=1S/C19H21BrO4/c1-9-7-18-8-19(9,23)5-4-12(18)11-6-13(20)16(21)10(2)14(11)15(18)17(22)24-3/h6,12,15,21,23H,1,4-5,7-8H2,2-3H3/t12-,15+,18-,19-/m0/s1

Standard InChI Key:  RAEVJLUCTVTZPJ-CJCLCCARSA-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: 393.28

Molecular Weight (Monoisotopic): 392.0623

AlogP: 3.68

#Rotatable Bonds: 1

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.40

CX Basic pKa:

CX LogP: 3.23

CX LogD: 3.19

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: 2.25

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