ID: ALA4782778

Max Phase: Preclinical

Molecular Formula: C18H18O3

Molecular Weight: 282.34

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@@H]2OC(=O)[C@H]3c4c(C)cccc4[C@@H]4CC[C@]1(O)C[C@@]243

Standard InChI:  InChI=1S/C18H18O3/c1-9-4-3-5-11-12-6-7-17(20)8-18(12)14(13(9)11)16(19)21-15(18)10(17)2/h3-5,12,14-15,20H,2,6-8H2,1H3/t12-,14+,15-,17-,18+/m0/s1

Standard InChI Key:  QWVDRTMJPXAMIS-DNDFJUTLSA-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: 282.34

Molecular Weight (Monoisotopic): 282.1256

AlogP: 2.57

#Rotatable Bonds: 0

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: 2.10

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