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

ID: ALA4281506

Chembl Id: CHEMBL4281506

PubChem CID: 145980832

Max Phase: Preclinical

Molecular Formula: C41H53NO4

Molecular Weight: 623.88

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]c6cc(C)ccc56)c5c(cc(OC)c(OC)c5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1

Standard InChI:  InChI=1S/C41H53NO4/c1-24-11-12-26-28(23-42-30(26)19-24)27-20-32-39(5,29-21-31(44-8)35(45-9)25(2)34(27)29)16-18-41(7)33-22-38(4,36(43)46-10)14-13-37(33,3)15-17-40(32,41)6/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:  UZTVSVMGTMZRTD-QTBYPCDLSA-N

Alternative Forms

1. Parent:

   

   ALA4281506

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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: 623.88

Molecular Weight (Monoisotopic): 623.3975

AlogP: 9.72

#Rotatable Bonds: 4

Polar Surface Area: 60.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.37

CX LogD: 9.37

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: 1.62

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