(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-methylpentanoate

ID: ALA4538470

PubChem CID: 155549265

Max Phase: Preclinical

Molecular Formula: C37H61NO4

Molecular Weight: 583.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CC(C)C)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/C37H61NO4/c1-23(2)21-26(30(40)42-10)38-31(41)37-19-17-32(3,4)22-25(37)24-11-12-28-34(7)15-14-29(39)33(5,6)27(34)13-16-36(28,9)35(24,8)18-20-37/h11,23,25-29,39H,12-22H2,1-10H3,(H,38,41)/t25-,26-,27-,28+,29-,34-,35+,36+,37-/m0/s1

Standard InChI Key:  JCFUAZLPAIFCFD-PYNCTWBFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4538470

   ---

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: 583.90

Molecular Weight (Monoisotopic): 583.4601

AlogP: 7.85

#Rotatable Bonds: 5

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.80

CX Basic pKa: 0.80

CX LogP: 7.46

CX LogD: 7.46

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: 2.38

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