(S)-methyl 2-((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamido)-4-(methylthio)butanoate

ID: ALA4561171

PubChem CID: 155558631

Max Phase: Preclinical

Molecular Formula: C36H59NO4S

Molecular Weight: 601.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CCSC)NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C36H59NO4S/c1-31(2)17-19-36(30(40)37-25(14-21-42-9)29(39)41-8)20-18-34(6)23(24(36)22-31)10-11-27-33(5)15-13-28(38)32(3,4)26(33)12-16-35(27,34)7/h10,24-28,38H,11-22H2,1-9H3,(H,37,40)/t24-,25-,26-,27+,28-,33-,34+,35+,36-/m0/s1

Standard InChI Key:  CELNGXDZEIQYJO-WUPPZROKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4561171

   ---

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: 601.94

Molecular Weight (Monoisotopic): 601.4165

AlogP: 7.56

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.73

CX Basic pKa: 0.80

CX LogP: 6.86

CX LogD: 6.86

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: 2.17

References

1. Meng L, Su Y, Yang F, Xiao S, Yin Z, Liu J, Zhong J, Zhou D, Yu F..  (2019)  Design, synthesis and biological evaluation of amino acids-oleanolic acid conjugates as influenza virus inhibitors.,  27  (23): [PMID:31635892] [10.1016/j.bmc.2019.115147]

Source

Source(1):

• Scientific Literature