ID: ALA4797350

Max Phase: Preclinical

Molecular Formula: C23H26O6

Molecular Weight: 398.46

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)/C=C/Oc1ccc2c(c1C)[C@H](C(=O)OC)[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3

Standard InChI:  InChI=1S/C23H26O6/c1-13-16(29-10-8-18(25)27-3)6-5-14-15-7-9-22(2)12-23(15,11-17(22)24)20(19(13)14)21(26)28-4/h5-6,8,10,15,20H,7,9,11-12H2,1-4H3/b10-8+/t15-,20+,22-,23+/m0/s1

Standard InChI Key:  SCCDQVBSKLLOCP-BITKUQKMSA-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: 398.46

Molecular Weight (Monoisotopic): 398.1729

AlogP: 3.56

#Rotatable Bonds: 4

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: 1.87

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