ID: ALA4793294

Max Phase: Preclinical

Molecular Formula: C18H20O3

Molecular Weight: 284.36

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc2c1[C@H](C(=O)O)[C@@]13CC(=O)[C@@](C)(CC[C@H]21)C3

Standard InChI:  InChI=1S/C18H20O3/c1-10-4-3-5-11-12-6-7-17(2)9-18(12,8-13(17)19)15(14(10)11)16(20)21/h3-5,12,15H,6-9H2,1-2H3,(H,20,21)/t12-,15-,17+,18-/m1/s1

Standard InChI Key:  ASZCVNVMQXNJGH-ZYRRHWMLSA-N

Molecule Features

Natural Product: Yes

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: 284.36

Molecular Weight (Monoisotopic): 284.1412

AlogP: 3.41

#Rotatable Bonds: 1

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.39

CX Basic pKa:

CX LogP: 3.47

CX LogD: 0.57

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: 2.15

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