ID: ALA4750410

Max Phase: Preclinical

Molecular Formula: C19H22O5

Molecular Weight: 330.38

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3C(=O)OC

Standard InChI:  InChI=1S/C19H22O5/c1-9-13(20)5-4-11-12-6-7-18(23)8-19(12,16(21)10(18)2)15(14(9)11)17(22)24-3/h4-5,12,15-16,20-21,23H,2,6-8H2,1,3H3/t12-,15+,16+,18-,19+/m0/s1

Standard InChI Key:  AZAMHMYJZSSFRT-GEQZRMBCSA-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: 330.38

Molecular Weight (Monoisotopic): 330.1467

AlogP: 1.89

#Rotatable Bonds: 1

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.77

CX Basic pKa:

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: 2.31

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