ID: ALA4743777

Max Phase: Preclinical

Molecular Formula: C20H22O3

Molecular Weight: 310.39

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C(=O)[C@@]2(C)CC[C@@H]3c4cccc(C)c4[C@H](C(=O)OC)[C@@]13C2

Standard InChI:  InChI=1S/C20H22O3/c1-11-6-5-7-13-14-8-9-19(3)10-20(14,12(2)17(19)21)16(15(11)13)18(22)23-4/h5-7,14,16H,2,8-10H2,1,3-4H3/t14-,16-,19+,20+/m1/s1

Standard InChI Key:  LDYZSTREIJFJLC-NLCWTHGUSA-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: 310.39

Molecular Weight (Monoisotopic): 310.1569

AlogP: 3.66

#Rotatable Bonds: 1

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: 1.37

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