ID: ALA4748044

Max Phase: Preclinical

Molecular Formula: C23H25BrO6

Molecular Weight: 477.35

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H25BrO6/c1-12-10-22-11-23(12,27)7-5-15(22)14-9-16(24)20(30-8-6-17(25)28-3)13(2)18(14)19(22)21(26)29-4/h6,8-9,15,19,27H,1,5,7,10-11H2,2-4H3/b8-6+/t15-,19+,22-,23-/m0/s1

Standard InChI Key:  WQCBQFJQHDPMTF-RJOFGYDHSA-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: 477.35

Molecular Weight (Monoisotopic): 476.0835

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 82.06

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: 3.69

CX LogD: 3.69

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: 1.93

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