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

ID: ALA4448488

Chembl Id: CHEMBL4448488

PubChem CID: 155519828

Max Phase: Preclinical

Molecular Formula: C36H52N2O2

Molecular Weight: 544.82

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\Nc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C36H52N2O2/c1-23(2)25-15-20-36(31(39)40)22-21-34(6)26(30(25)36)13-14-28-33(5)18-17-29(38-37-24-11-9-8-10-12-24)32(3,4)27(33)16-19-35(28,34)7/h8-12,25-28,30,37H,1,13-22H2,2-7H3,(H,39,40)/b38-29+/t25-,26+,27-,28+,30+,33-,34+,35+,36-/m0/s1

Standard InChI Key:  OJMVXHXIDKCEGX-WJVKFTHGSA-N

Alternative Forms

1. Parent:

   

   ALA4448488

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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: 544.82

Molecular Weight (Monoisotopic): 544.4029

AlogP: 9.20

#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: 4.63

CX Basic pKa: 5.38

CX LogP: 8.43

CX LogD: 6.72

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: 2.05

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