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

ID: ALA4461290

Chembl Id: CHEMBL4461290

PubChem CID: 155528198

Max Phase: Preclinical

Molecular Formula: C36H51FN2O2

Molecular Weight: 562.81

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\Nc6ccc(F)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C36H51FN2O2/c1-22(2)25-14-19-36(31(40)41)21-20-34(6)26(30(25)36)12-13-28-33(5)17-16-29(39-38-24-10-8-23(37)9-11-24)32(3,4)27(33)15-18-35(28,34)7/h8-11,25-28,30,38H,1,12-21H2,2-7H3,(H,40,41)/b39-29+/t25-,26+,27-,28+,30+,33-,34+,35+,36-/m0/s1

Standard InChI Key:  ZHFCNRWWTLOEOA-LNNPCWNNSA-N

Alternative Forms

1. Parent:

   

   ALA4461290

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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: 562.81

Molecular Weight (Monoisotopic): 562.3935

AlogP: 9.34

#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: 4.50

CX Basic pKa: 5.11

CX LogP: 8.78

CX LogD: 6.86

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: 1.81

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