4-(3-chlorophenyl)-1-((3R,5aS,6R,8aS,9R,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)-1H-1,2,3-triazole

ID: ALA5287573

Max Phase: Preclinical

Molecular Formula: C23H28ClN3O4

Molecular Weight: 445.95

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(n3cc(-c4cccc(Cl)c4)nn3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C23H28ClN3O4/c1-13-7-8-18-14(2)20(27-12-19(25-26-27)15-5-4-6-16(24)11-15)28-21-23(18)17(13)9-10-22(3,29-21)30-31-23/h4-6,11-14,17-18,20-21H,7-10H2,1-3H3/t13-,14-,17+,18+,20?,21-,22-,23-/m1/s1

Standard InChI Key:  VIMUGEAEQQPVAH-XTENOKPRSA-N

Molfile:  

 
     RDKit          2D

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    1.3441    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1823   -2.3811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
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  2 33  1  1
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287573

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 445.95

Molecular Weight (Monoisotopic): 445.1768

AlogP: 4.98

#Rotatable Bonds: 2

Polar Surface Area: 67.63

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: 1.25

References

1. Gao F, Sun Z, Kong F, Xiao J..  (2020)  Artemisinin-derived hybrids and their anticancer activity.,  188  [PMID:31945642] [10.1016/j.ejmech.2020.112044]

Source

Source(1):

• Scientific Literature