ID: ALA4778684

Max Phase: Preclinical

Molecular Formula: C19H22O4

Molecular Weight: 314.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H]1c2c(ccc(O)c2C)[C@@H]2CC[C@@]3(C)C[C@]21CC3=O

Standard InChI:  InChI=1S/C19H22O4/c1-10-13(20)5-4-11-12-6-7-18(2)9-19(12,8-14(18)21)16(15(10)11)17(22)23-3/h4-5,12,16,20H,6-9H2,1-3H3/t12-,16+,18-,19+/m0/s1

Standard InChI Key:  GWBYAGKQVIZQOU-SZUHRMQMSA-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: 314.38

Molecular Weight (Monoisotopic): 314.1518

AlogP: 3.20

#Rotatable Bonds: 1

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.77

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.81

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