(2R,4aS,6aS,12bS,14aS,14bS)-methyl 10,11-dimethoxy-8-(5-methoxy-1H-indol-3-yl)-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: ALA4283014

Chembl Id: CHEMBL4283014

PubChem CID: 145979328

Max Phase: Preclinical

Molecular Formula: C41H53NO5

Molecular Weight: 639.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(c5c[nH]c6ccc(OC)cc56)c5c(cc(OC)c(OC)c5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1

Standard InChI:  InChI=1S/C41H53NO5/c1-24-34-27(28-23-42-30-12-11-25(44-7)19-26(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(43)47-10)14-13-37(33,2)15-17-40(32,41)5/h11-12,19-21,23,27,33,42H,13-18,22H2,1-10H3/t27?,33-,37+,38+,39-,40+,41-/m0/s1

Standard InChI Key:  ABFIRZWVJHSVQO-QTBYPCDLSA-N

Alternative Forms

1. Parent:

   

   ALA4283014

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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: 639.88

Molecular Weight (Monoisotopic): 639.3924

AlogP: 9.42

#Rotatable Bonds: 5

Polar Surface Area: 69.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.70

CX LogD: 8.70

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.22

Np Likeness Score: 1.61

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