ID: ALA4762692

Max Phase: Preclinical

Molecular Formula: C21H22O4

Molecular Weight: 338.40

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H]1c2c(cc3ccoc3c2C)[C@@H]2CC[C@@]3(C)C[C@]21CC3=O

Standard InChI:  InChI=1S/C21H22O4/c1-11-16-13(8-12-5-7-25-18(11)12)14-4-6-20(2)10-21(14,9-15(20)22)17(16)19(23)24-3/h5,7-8,14,17H,4,6,9-10H2,1-3H3/t14-,17+,20-,21+/m0/s1

Standard InChI Key:  CCIUUPPZATXICK-QUUBWDHISA-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: 338.40

Molecular Weight (Monoisotopic): 338.1518

AlogP: 4.24

#Rotatable Bonds: 1

Polar Surface Area: 56.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: 2.11

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