(3aR,3a1R,4R,5S,10bR)-methyl 4-acetoxy-9-((5R,7R,9S)-5-ethoxy-9-(methoxycarbonyl)-5-methyl-2,4,5,6,7,8,9,10-octahydro-1H-3,7-methano[1]azacycloundecino[5,4-b]indol-9-yl)-3a-ethyl-5-hydroxy-8-methoxy-6-methyl-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate

ID: ALA5283265

Max Phase: Preclinical

Molecular Formula: C47H60N4O9

Molecular Weight: 825.02

Names and Identifiers

Canonical SMILES:  CCO[C@]1(C)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1

Standard InChI:  InChI=1S/C47H60N4O9/c1-9-44-17-13-19-51-21-18-45(38(44)51)32-22-33(36(56-6)23-35(32)49(5)39(45)47(55,42(54)58-8)40(44)60-28(3)52)46(41(53)57-7)25-29-24-43(4,59-10-2)27-50(26-29)20-16-31-30-14-11-12-15-34(30)48-37(31)46/h11-15,17,22-23,29,38-40,48,55H,9-10,16,18-21,24-27H2,1-8H3/t29-,38-,39?,40+,43+,44+,45+,46-,47-/m0/s1

Standard InChI Key:  PPAOHUHAGKASRN-VDJONEROSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283265

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 825.02

Molecular Weight (Monoisotopic): 824.4360

AlogP: 4.65

#Rotatable Bonds: 8

Polar Surface Area: 143.10

Molecular Species: BASE

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.87

CX Basic pKa: 8.85

CX LogP: 4.66

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.19

Np Likeness Score: 1.57

References

1. Jia Y, Wen X, Gong Y, Wang X..  (2020)  Current scenario of indole derivatives with potential anti-drug-resistant cancer activity.,  200  [PMID:32531682] [10.1016/j.ejmech.2020.112359]

Source

Source(1):

• Scientific Literature