ID: ALA4798417

Max Phase: Preclinical

Molecular Formula: C23H26O6

Molecular Weight: 398.46

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H26O6/c1-13-11-22-12-23(13,26)9-7-16(22)15-5-6-17(29-10-8-18(24)27-3)14(2)19(15)20(22)21(25)28-4/h5-6,8,10,16,20,26H,1,7,9,11-12H2,2-4H3/b10-8+/t16-,20+,22-,23-/m0/s1

Standard InChI Key:  ZCZQFTRKKRTDTE-ULZVIDGKSA-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: 398.46

Molecular Weight (Monoisotopic): 398.1729

AlogP: 3.28

#Rotatable Bonds: 4

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: 2.04

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