3beta-(chloroacetyl)amino-3-deoxydigitoxigenin

ID: ALA4475235

PubChem CID: 155537332

Max Phase: Preclinical

Molecular Formula: C25H36ClNO4

Molecular Weight: 450.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@H](NC(=O)CCl)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O

Standard InChI:  InChI=1S/C25H36ClNO4/c1-23-8-5-17(27-21(28)13-26)12-16(23)3-4-20-19(23)6-9-24(2)18(7-10-25(20,24)30)15-11-22(29)31-14-15/h11,16-20,30H,3-10,12-14H2,1-2H3,(H,27,28)/t16-,17+,18-,19+,20-,23+,24-,25+/m1/s1

Standard InChI Key:  AASZGOHWDFWGNU-JMVRGBSFSA-N

Molfile:  

 
     RDKit          2D

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   17.1207   -3.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1040   -5.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6748   -5.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9582   -6.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8318   -6.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1155   -5.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6878   -6.1208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4475235

   ---

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: 450.02

Molecular Weight (Monoisotopic): 449.2333

AlogP: 3.97

#Rotatable Bonds: 3

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.18

CX Basic pKa: 0.24

CX LogP: 3.32

CX LogD: 2.89

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: 2.23

References

1. Boff L, Munkert J, Ottoni FM, Zanchett Schneider NF, Ramos GS, Kreis W, Fernandes de Andrade S, Dias de Souza Filho J, Braga FC, Alves RJ, Maia de Pádua R, Oliveira Simões CM..  (2019)  Potential anti-herpes and cytotoxic action of novel semisynthetic digitoxigenin-derivatives.,  167  [PMID:30798081] [10.1016/j.ejmech.2019.01.076]

Source

Source(1):

• Scientific Literature