Ethyl (4R,4aS,6aR,9S,11aR,11bS,E)-8-(((2,5-dichlorobenzyl)oxy)imino)-4,9,11b-trimethyltetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylate

ID: ALA4550333

PubChem CID: 155555054

Max Phase: Preclinical

Molecular Formula: C29H39Cl2NO3

Molecular Weight: 520.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C29H39Cl2NO3/c1-5-34-25(33)28(4)12-6-11-27(3)22(28)10-14-29-16-24(26(2,18-29)13-9-23(27)29)32-35-17-19-15-20(30)7-8-21(19)31/h7-8,15,22-23H,5-6,9-14,16-18H2,1-4H3/b32-24+/t22-,23-,26-,27+,28+,29-/m0/s1

Standard InChI Key:  GZPJLYAOAJINOY-JFIZPMTGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4550333

   ---

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: 520.54

Molecular Weight (Monoisotopic): 519.2307

AlogP: 8.23

#Rotatable Bonds: 5

Polar Surface Area: 47.89

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.32

CX LogP: 8.32

CX LogD: 8.32

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: 1.12

References

1. Chen P, Zhang D, Li M, Wu Q, Lam YPY, Guo Y, Chen C, Bai N, Malhotra S, Li W, O'Connor PB, Fu H..  (2019)  Discovery of novel, potent, isosteviol-based antithrombotic agents.,  183  [PMID:31563807] [10.1016/j.ejmech.2019.111722]

Source

Source(1):

• Scientific Literature