(S)-dimethyl 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)succinate

ID: ALA4520172

PubChem CID: 155542265

Max Phase: Preclinical

Molecular Formula: C36H57NO6

Molecular Weight: 599.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)C[C@H](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)C(=O)OC

Standard InChI:  InChI=1S/C36H57NO6/c1-31(2)16-18-36(30(41)37-24(29(40)43-9)20-28(39)42-8)19-17-34(6)22(23(36)21-31)10-11-26-33(5)14-13-27(38)32(3,4)25(33)12-15-35(26,34)7/h10,23-27,38H,11-21H2,1-9H3,(H,37,41)/t23-,24-,25-,26+,27-,33-,34+,35+,36-/m0/s1

Standard InChI Key:  ZMDBZWFCNTWANK-MFKOJHKUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4520172

   ---

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: 599.85

Molecular Weight (Monoisotopic): 599.4186

AlogP: 6.37

#Rotatable Bonds: 5

Polar Surface Area: 101.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.46

CX Basic pKa: 0.52

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: 2.35

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