(2R,4aS,6aS,12bS,14aS,14bR)-10,11-diacetoxy-2,4a,6a,9,12b,14a-hexamethyl-8-(p-tolylthio)-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid

ID: ALA4291598

Chembl Id: CHEMBL4291598

PubChem CID: 129067598

Max Phase: Preclinical

Molecular Formula: C40H50O6S

Molecular Weight: 658.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1cc2c(c(C)c1OC(C)=O)C(Sc1ccc(C)cc1)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C

Standard InChI:  InChI=1S/C40H50O6S/c1-23-10-12-27(13-11-23)47-30-21-31-38(7,28-20-29(45-25(3)41)34(46-26(4)42)24(2)33(28)30)17-19-40(9)32-22-37(6,35(43)44)15-14-36(32,5)16-18-39(31,40)8/h10-13,20-21,30,32H,14-19,22H2,1-9H3,(H,43,44)/t30?,32-,36-,37-,38+,39-,40+/m1/s1

Standard InChI Key:  IRDXDLJRWGIOOF-NFAXYFCQSA-N

Alternative Forms

1. Parent:

   

   ALA4291598

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 658.90

Molecular Weight (Monoisotopic): 658.3328

AlogP: 9.68

#Rotatable Bonds: 5

Polar Surface Area: 89.90

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.57

CX Basic pKa:

CX LogP: 9.08

CX LogD: 6.32

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.19

Np Likeness Score: 1.56

References

1. Salvador JAR, Leal AS, Valdeira AS, Gonçalves BMF, Alho DPS, Figueiredo SAC, Silvestre SM, Mendes VIS..  (2017)  Oleanane-, ursane-, and quinone methide friedelane-type triterpenoid derivatives: Recent advances in cancer treatment.,  142  [PMID:28754470] [10.1016/j.ejmech.2017.07.013]

Source

Source(1):

• Scientific Literature