(1S,2R,4aS,6aS,6bR,8aR,13aR,13bR,15bS)-1,2,6a,6b,9,9,13a-heptamethyl-11-morpholino-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,13,13a,13b,14,15b-octadecahydropiceno[3,2-d]thiazole-4a-carboxylic acid

ID: ALA4476590

PubChem CID: 155538301

Max Phase: Preclinical

Molecular Formula: C35H52N2O3S

Molecular Weight: 580.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6sc(N7CCOCC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C35H52N2O3S/c1-21-10-13-35(29(38)39)15-14-33(6)23(27(35)22(21)2)8-9-26-32(5)20-24-28(31(3,4)25(32)11-12-34(26,33)7)36-30(41-24)37-16-18-40-19-17-37/h8,21-22,25-27H,9-20H2,1-7H3,(H,38,39)/t21-,22+,25+,26-,27+,32+,33-,34-,35+/m1/s1

Standard InChI Key:  GLDUFCZPSKHSGE-UDOJPBBNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476590

   ---

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: 580.88

Molecular Weight (Monoisotopic): 580.3699

AlogP: 7.74

#Rotatable Bonds: 2

Polar Surface Area: 62.66

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.73

CX Basic pKa: 3.15

CX LogP: 8.19

CX LogD: 5.69

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.36

Np Likeness Score: 1.65

References

1. Borková L, Frydrych I, Jakubcová N, Adámek R, Lišková B, Gurská S, Medvedíková M, Hajdúch M, Urban M..  (2020)  Synthesis and biological evaluation of triterpenoid thiazoles derived from betulonic acid, dihydrobetulonic acid, and ursonic acid.,  185  [PMID:31677446] [10.1016/j.ejmech.2019.111806]

Source

Source(1):

• Scientific Literature