NA

ID: ALA4760979

PubChem CID: 162660204

Max Phase: Preclinical

Molecular Formula: C23H27NO5

Molecular Weight: 397.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCCNC(=O)[C@H]1[C@H]2[C@@]3(C=C[C@H](O)[C@@]2(C)C(=O)O3)[C@@H]2CC[C@]3(O)C[C@@]21CC3=C

Standard InChI:  InChI=1S/C23H27NO5/c1-4-5-10-24-18(26)16-17-20(3)15(25)7-9-23(17,29-19(20)27)14-6-8-22(28)12-21(14,16)11-13(22)2/h1,7,9,14-17,25,28H,2,5-6,8,10-12H2,3H3,(H,24,26)/t14-,15+,16-,17-,20-,21+,22+,23-/m1/s1

Standard InChI Key:  YAHMHRJVDUWEMN-YUGIPULTSA-N

Molfile:  

 
     RDKit          2D

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 30 31  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760979

   ---

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

Calculated Properties

Molecular Weight: 397.47

Molecular Weight (Monoisotopic): 397.1889

AlogP: 1.08

#Rotatable Bonds: 3

Polar Surface Area: 95.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.90

CX LogP: 0.28

CX LogD: 0.28

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: 2.69

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