Methyl (4R,4aR,6aS,7R,11aS,12S)-12-(2-(2-hydroxyethoxy)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: ALA5203031

Chembl Id: CHEMBL5203031

PubChem CID: 168292904

Max Phase: Preclinical

Molecular Formula: C25H36O7

Molecular Weight: 448.56

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H36O7/c1-16-17-4-5-21-24(22(27)28-2)7-3-8-25(21,19(17)14-20-18(16)6-10-30-20)23(32-15-24)31-13-12-29-11-9-26/h6,10,16-17,19,21,23,26H,3-5,7-9,11-15H2,1-2H3/t16-,17+,19+,21+,23-,24+,25?/m1/s1

Standard InChI Key:  RBIAUQKDEICZOC-HPWKBGANSA-N

Alternative Forms

1. Parent:

   

   ALA5203031

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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: 448.56

Molecular Weight (Monoisotopic): 448.2461

AlogP: 3.29

#Rotatable Bonds: 7

Polar Surface Area: 87.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: 2.20

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