Ethyl (4R,4aS,6aR,9S,11aR,11bS,E)-8-(((1,3-dioxolan-2-yl)methoxy)imino)-4,9,11b-trimethyltetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylate

ID: ALA4525061

PubChem CID: 155538805

Max Phase: Preclinical

Molecular Formula: C26H41NO5

Molecular Weight: 447.62

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\OCC1OCCO1

Standard InChI:  InChI=1S/C26H41NO5/c1-5-29-22(28)25(4)10-6-9-24(3)18(25)8-12-26-15-20(23(2,17-26)11-7-19(24)26)27-32-16-21-30-13-14-31-21/h18-19,21H,5-17H2,1-4H3/b27-20+/t18-,19-,23-,24+,25+,26-/m0/s1

Standard InChI Key:  IEXSZLJRHMJSOG-YKTFEVBJSA-N

Molfile:  

 
     RDKit          2D

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   23.8860  -11.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1896  -12.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4525061

   ---

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: 447.62

Molecular Weight (Monoisotopic): 447.2985

AlogP: 5.10

#Rotatable Bonds: 5

Polar Surface Area: 66.35

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.90

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: 1.77

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