(4aR,6R,6aS,9S,11S,11aS,11bS,12S,14R)-12-(2-(4-Cyclopropyl-1H-1,2,3-triazol-1-yl)ethoxy)-11,14-dihydroxy-4,4-dimethyl-8-methylenedecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-7(8H)-one

ID: ALA4245714

PubChem CID: 145983092

Max Phase: Preclinical

Molecular Formula: C28H39N3O5

Molecular Weight: 497.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCn1cc(CC2CC2)nn1

Standard InChI:  InChI=1S/C28H39N3O5/c1-15-18-12-19(32)22-27-8-4-7-26(2,3)20(27)13-21(28(22,23(15)33)24(18)34)36-25(27)35-10-9-31-14-17(29-30-31)11-16-5-6-16/h14,16,18-22,24-25,32,34H,1,4-13H2,2-3H3/t18-,19-,20+,21+,22-,24+,25-,27-,28+/m0/s1

Standard InChI Key:  JRMNIPVKPOKUEE-RFKZTKOISA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4245714

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 497.64

Molecular Weight (Monoisotopic): 497.2890

AlogP: 2.67

#Rotatable Bonds: 6

Polar Surface Area: 106.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.47

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.58

Np Likeness Score: 2.10

References

1. Ke Y, Wang W, Zhao LF, Liang JJ, Liu Y, Zhang X, Feng K, Liu HM..  (2018)  Design, synthesis and biological mechanisms research on 1,2,3-triazole derivatives of Jiyuan Oridonin A.,  26  (17): [PMID:30143365] [10.1016/j.bmc.2017.11.005]

Source

Source(1):

• Scientific Literature