ID: ALA4798743

Max Phase: Preclinical

Molecular Formula: C19H22O4

Molecular Weight: 314.38

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3C(=O)OC

Standard InChI:  InChI=1S/C19H22O4/c1-10-8-18-9-19(10,22)7-6-13(18)12-4-5-14(20)11(2)15(12)16(18)17(21)23-3/h4-5,13,16,20,22H,1,6-9H2,2-3H3/t13-,16+,18-,19-/m0/s1

Standard InChI Key:  UNQQIQPXUPDNNA-BIGGFVEDSA-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: 2.92

#Rotatable Bonds: 1

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.77

CX Basic pKa:

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: 2.43

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