SID131404625

ID: ALA2359602

Chembl Id: CHEMBL2359602

Cas Number: 427-79-2

PubChem CID: 442001

Max Phase: Preclinical

Molecular Formula: C18H20O3

Molecular Weight: 284.36

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/t13-,15-,17+,18+/m1/s1

Standard InChI Key:  IFYWTLQMNWNCFH-WCZJQEMASA-N

Alternative Forms

1. Parent:

   

   ALA2359602

   Allogibberic acid

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 284.36

Molecular Weight (Monoisotopic): 284.1412

AlogP: 3.12

#Rotatable Bonds: 1

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.44

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: -0.23

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: 2.34

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays