(1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-[(2,4,6-trichlorophenyl)hydrazono]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

ID: ALA4573220

Chembl Id: CHEMBL4573220

PubChem CID: 155563313

Max Phase: Preclinical

Molecular Formula: C36H49Cl3N2O2

Molecular Weight: 648.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\Nc6c(Cl)cc(Cl)cc6Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C36H49Cl3N2O2/c1-20(2)22-10-15-36(31(42)43)17-16-34(6)23(29(22)36)8-9-27-33(5)13-12-28(32(3,4)26(33)11-14-35(27,34)7)40-41-30-24(38)18-21(37)19-25(30)39/h18-19,22-23,26-27,29,41H,1,8-17H2,2-7H3,(H,42,43)/b40-28+/t22-,23+,26-,27+,29+,33-,34+,35+,36-/m0/s1

Standard InChI Key:  URBDLIFPYNHXDK-QYXCZJMFSA-N

Alternative Forms

1. Parent:

   

   ALA4573220

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 648.16

Molecular Weight (Monoisotopic): 646.2860

AlogP: 11.16

#Rotatable Bonds: 4

Polar Surface Area: 61.69

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.83

CX Basic pKa: 3.99

CX LogP: 10.72

CX LogD: 8.53

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: 1.79

References

1. Hodon J, Borkova L, Pokorny J, Kazakova A, Urban M..  (2019)  Design and synthesis of pentacyclic triterpene conjugates and their use in medicinal research.,  182  [PMID:31499360] [10.1016/j.ejmech.2019.111653]

Source

Source(1):

• Scientific Literature