(2R,4aS,6aS,12bS,14aS,14bS)-methyl 8-(6-chloro-1-methyl-1H-indol-3-yl)-10,11-dimethoxy-2,4a,6a,9,12b,14a-hexamethyl-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate

ID: ALA4295246

Chembl Id: CHEMBL4295246

PubChem CID: 145993859

Max Phase: Preclinical

Molecular Formula: C41H52ClNO4

Molecular Weight: 658.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(c5cn(C)c6cc(Cl)ccc56)c5c(cc(OC)c(OC)c5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1

Standard InChI:  InChI=1S/C41H52ClNO4/c1-24-34-27(28-23-43(7)30-19-25(42)11-12-26(28)30)20-32-39(4,29(34)21-31(45-8)35(24)46-9)16-18-41(6)33-22-38(3,36(44)47-10)14-13-37(33,2)15-17-40(32,41)5/h11-12,19-21,23,27,33H,13-18,22H2,1-10H3/t27?,33-,37+,38+,39-,40+,41-/m0/s1

Standard InChI Key:  HZUURLXJPPUOMK-QTBYPCDLSA-N

Alternative Forms

1. Parent:

   

   ALA4295246

   ---

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: 658.32

Molecular Weight (Monoisotopic): 657.3585

AlogP: 10.07

#Rotatable Bonds: 4

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.69

CX LogD: 9.69

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.21

Np Likeness Score: 1.39

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