(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-N-((1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-1H-1,2,3-triazol-4-yl)methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamide

ID: ALA4539433

Chembl Id: CHEMBL4539433

PubChem CID: 155549999

Max Phase: Preclinical

Molecular Formula: C39H62N4O7

Molecular Weight: 698.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)NCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C39H62N4O7/c1-34(2)14-16-39(33(49)40-19-22-20-43(42-41-22)32-31(48)30(47)29(46)25(21-44)50-32)17-15-37(6)23(24(39)18-34)8-9-27-36(5)12-11-28(45)35(3,4)26(36)10-13-38(27,37)7/h8,20,24-32,44-48H,9-19,21H2,1-7H3,(H,40,49)/t24-,25+,26-,27+,28-,29+,30-,31+,32+,36-,37+,38+,39-/m0/s1

Standard InChI Key:  RHEOMBFILBGBHA-JZZHFYGFSA-N

Alternative Forms

1. Parent:

   

   ALA4539433

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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: 698.95

Molecular Weight (Monoisotopic): 698.4619

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 170.19

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.31

CX Basic pKa: 0.40

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.25

Np Likeness Score: 1.92

References

1. Su Y, Meng L, Sun J, Li W, Shao L, Chen K, Zhou D, Yang F, Yu F..  (2019)  Design, synthesis of oleanolic acid-saccharide conjugates using click chemistry methodology and study of their anti-influenza activity.,  182  [PMID:31425909] [10.1016/j.ejmech.2019.111622]

Source

Source(1):

• Scientific Literature