Methyl (4R,4aR,6aS,7R,11aS,12S)-12-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethoxy)-7-methyl-2,3,5,6,6a,7,11,11a-octahydro-1H-4,11b-(methanooxymethano)phenanthro[3,2-b]furan-4(4aH)-carboxylate

ID: ALA5195557

Chembl Id: CHEMBL5195557

PubChem CID: 168287155

Max Phase: Preclinical

Molecular Formula: C29H44O9

Molecular Weight: 536.66

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@]12CCCC3([C@H](OCCOCCOCCOCCO)OC1)[C@H]2CC[C@H]1[C@@H](C)c2ccoc2C[C@@H]13

Standard InChI:  InChI=1S/C29H44O9/c1-20-21-4-5-25-28(26(31)32-2)7-3-8-29(25,23(21)18-24-22(20)6-10-36-24)27(38-19-28)37-17-16-35-15-14-34-13-12-33-11-9-30/h6,10,20-21,23,25,27,30H,3-5,7-9,11-19H2,1-2H3/t20-,21+,23+,25+,27-,28+,29?/m1/s1

Standard InChI Key:  SHLIFSHMZZQKEH-OICBDDKUSA-N

Alternative Forms

1. Parent:

   

   ALA5195557

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 536.66

Molecular Weight (Monoisotopic): 536.2985

AlogP: 3.33

#Rotatable Bonds: 13

Polar Surface Area: 105.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: 1.85

References

1. Wu XD, Huang S, Shi Y, Shen Y, Tu WC, Leng Y, Zhao QS..  (2022)  Design, synthesis and structural-activity relationship studies of phanginin A derivatives for regulating SIK1-cAMP/CREB signaling to suppress hepatic gluconeogenesis.,  232  [PMID:35152093] [10.1016/j.ejmech.2022.114171]

Source

Source(1):

• Scientific Literature