ID: ALA4743648

Max Phase: Preclinical

Molecular Formula: C19H22O3

Molecular Weight: 298.38

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3C(=O)OC

Standard InChI:  InChI=1S/C19H22O3/c1-11-5-4-6-13-14-7-8-19(21)10-18(14,9-12(19)2)16(15(11)13)17(20)22-3/h4-6,14,16,21H,2,7-10H2,1,3H3/t14-,16-,18+,19+/m1/s1

Standard InChI Key:  KAGDUESCODOTHQ-JZGRTCEGSA-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: 298.38

Molecular Weight (Monoisotopic): 298.1569

AlogP: 3.21

#Rotatable Bonds: 1

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: 2.09

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