(1S,3aR,3bR,5aR,10aR,10bR,12R,12aR)-8-Bromo-12-hydroxy-3a,3b,6,6,10a-pentamethyl-1-((R)-2,6,6-trimethyl-tetrahydro-pyran-2-yl)-1,2,3,3a,3b,4,5a,6,10,10a,10b,11,12,12a-tetradecahydro-9-thia-7-aza-dicyclopenta[a,h]phenanthren-5-one

ID: ALA4473465

PubChem CID: 155536331

Max Phase: Preclinical

Molecular Formula: C31H46BrNO3S

Molecular Weight: 592.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5sc(Br)nc5C(C)(C)[C@@H]4C(=O)C[C@]23C)O1

Standard InChI:  InChI=1S/C31H46BrNO3S/c1-26(2)11-9-12-31(8,36-26)17-10-13-29(6)22(17)18(34)14-21-28(5)16-20-24(33-25(32)37-20)27(3,4)23(28)19(35)15-30(21,29)7/h17-18,21-23,34H,9-16H2,1-8H3/t17-,18+,21+,22-,23-,28+,29+,30+,31+/m0/s1

Standard InChI Key:  VCXCHCMFFWNBFA-RTTXHYJRSA-N

Molfile:  

 
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    1.8850   -8.4390    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4473465

   ---

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: 592.68

Molecular Weight (Monoisotopic): 591.2382

AlogP: 7.49

#Rotatable Bonds: 1

Polar Surface Area: 59.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.06

CX LogP: 6.93

CX LogD: 6.93

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: 2.04

References

1. Wu Q, Wang R, Shi Y, Li W, Li M, Chen P, Pan B, Wang Q, Li C, Wang J, Sun G, Sun X, Fu H..  (2020)  Synthesis and biological evaluation of panaxatriol derivatives against myocardial ischemia/reperfusion injury in the rat.,  185  [PMID:31655431] [10.1016/j.ejmech.2019.111729]

Source

Source(1):

• Scientific Literature