ID: ALA4796931

Max Phase: Preclinical

Molecular Formula: C19H22O4

Molecular Weight: 314.38

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3C(=O)OC

Standard InChI:  InChI=1S/C19H22O4/c1-10-5-4-6-12-13-7-8-18(22)9-19(13,16(20)11(18)2)15(14(10)12)17(21)23-3/h4-6,13,15-16,20,22H,2,7-9H2,1,3H3/t13-,15-,16-,18+,19-/m1/s1

Standard InChI Key:  CHLQZDRVFQFROL-XFBKBZSESA-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: 314.38

Molecular Weight (Monoisotopic): 314.1518

AlogP: 2.18

#Rotatable Bonds: 1

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa:

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: 1.98

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