[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 5-[4-[(8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]triazol-1-yl]pentanoate

ID: ALA4513916

PubChem CID: 155539002

Max Phase: Preclinical

Molecular Formula: C48H67N3O12

Molecular Weight: 878.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCCCn1cc([C@]3(O)CC[C@H]4[C@@H]5CCC6=CC(O)CC[C@]6(C)[C@H]5CC[C@@]43C)nn1)C[C@]2(C)OC(C)=O

Standard InChI:  InChI=1S/C48H67N3O12/c1-9-26(2)41(55)60-35-23-34-39(27(35)3)40-48(59,46(8,57)42(56)62-40)37(24-45(34,7)63-28(4)52)61-38(54)12-10-11-21-51-25-36(49-50-51)47(58)20-17-33-31-14-13-29-22-30(53)15-18-43(29,5)32(31)16-19-44(33,47)6/h9,22,25,30-35,37,40,53,57-59H,10-21,23-24H2,1-8H3/b26-9-/t30?,31-,32+,33+,34+,35-,37+,40+,43+,44+,45+,46-,47-,48-/m1/s1

Standard InChI Key:  GFNCJDNMPRYYOM-SCRXGFGZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513916

   ---

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: 878.07

Molecular Weight (Monoisotopic): 877.4725

AlogP: 5.22

#Rotatable Bonds: 10

Polar Surface Area: 216.83

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.13

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 1

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: 2.15

References

1. Peterková L, Kmoníčková E, Ruml T, Rimpelová S..  (2020)  Sarco/Endoplasmic Reticulum Calcium ATPase Inhibitors: Beyond Anticancer Perspective.,  63  (5): [PMID:32030976] [10.1021/acs.jmedchem.9b01509]

Source

Source(1):

• Scientific Literature