ID: ALA4748305

Max Phase: Preclinical

Molecular Formula: C20H24O7

Molecular Weight: 376.41

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC

Standard InChI:  InChI=1S/C20H24O7/c1-9-14(22)19-8-18(9,25)6-4-10(19)20-7-5-11(21)17(2,16(24)27-20)13(20)12(19)15(23)26-3/h5,7,10-14,21-22,25H,1,4,6,8H2,2-3H3/t10-,11+,12-,13-,14-,17-,18+,19-,20-/m1/s1

Standard InChI Key:  XJGZKTJYJMFXIJ-XCAJABPXSA-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: 376.41

Molecular Weight (Monoisotopic): 376.1522

AlogP: 0.09

#Rotatable Bonds: 1

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.60

CX Basic pKa:

CX LogP: -0.58

CX LogD: -0.58

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: 3.10

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