(1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-(acetylhydrazono)-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: ALA4451845

Chembl Id: CHEMBL4451845

PubChem CID: 155521927

Max Phase: Preclinical

Molecular Formula: C32H50N2O3

Molecular Weight: 510.76

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\NC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C32H50N2O3/c1-19(2)21-11-16-32(27(36)37)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(34-33-20(3)35)28(4,5)23(29)12-15-31(24,30)8/h21-24,26H,1,9-18H2,2-8H3,(H,33,35)(H,36,37)/b34-25+/t21-,22+,23-,24+,26+,29-,30+,31+,32-/m0/s1

Standard InChI Key:  ZULFJSHRZLDRKS-PHJNAIPXSA-N

Alternative Forms

1. Parent:

   

   ALA4451845

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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: 510.76

Molecular Weight (Monoisotopic): 510.3821

AlogP: 7.22

#Rotatable Bonds: 3

Polar Surface Area: 78.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.75

CX Basic pKa: 2.00

CX LogP: 6.63

CX LogD: 4.03

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: 2.30

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