ID: ALA4754543

Max Phase: Preclinical

Molecular Formula: C19H22O3

Molecular Weight: 298.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H]1c2c(C)cccc2[C@@H]2CC[C@@]3(C)C[C@]21CC3=O

Standard InChI:  InChI=1S/C19H22O3/c1-11-5-4-6-12-13-7-8-18(2)10-19(13,9-14(18)20)16(15(11)12)17(21)22-3/h4-6,13,16H,7-10H2,1-3H3/t13-,16+,18-,19+/m0/s1

Standard InChI Key:  FLSRJZAYOQCQCI-KRDRHDLTSA-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: 298.38

Molecular Weight (Monoisotopic): 298.1569

AlogP: 3.50

#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: 3.62

CX LogD: 3.62

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: 1.87

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