2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-(((3R,5aS,6R,8aS,12aR)-3,6-dimethyl-10-(trifluoromethyl)-3,4,5,5a,6,7,8,8a-octahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-9-yl)methyl)piperazin-1-yl)-N-((3-nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)phenyl)sulfonyl)benzamide

ID: ALA4292460

PubChem CID: 145986491

Max Phase: Preclinical

Molecular Formula: C46H52F3N7O11S

Molecular Weight: 968.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C46H52F3N7O11S/c1-27-3-7-36-34(40(46(47,48)49)64-43-45(36)35(27)9-13-44(2,65-43)66-67-45)26-54-15-17-55(18-16-54)30-4-6-33(39(22-30)63-31-21-29-10-14-50-41(29)52-25-31)42(57)53-68(60,61)32-5-8-37(38(23-32)56(58)59)51-24-28-11-19-62-20-12-28/h4-6,8,10,14,21-23,25,27-28,35-36,43,51H,3,7,9,11-13,15-20,24,26H2,1-2H3,(H,50,52)(H,53,57)/t27-,35+,36+,43-,44-,45-/m1/s1

Standard InChI Key:  MFQHEQUEWDAVMV-VWDYGGEKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4292460

   ---

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: 968.02

Molecular Weight (Monoisotopic): 967.3398

AlogP: 7.40

#Rotatable Bonds: 12

Polar Surface Area: 208.95

Molecular Species: ACID

HBA: 15

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 7.16

CX LogP: 5.43

CX LogD: 5.68

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.07

Np Likeness Score: -0.14

References

1. Liu X, Zhang Y, Huang W, Luo J, Li Y, Tan W, Zhang A..  (2018)  Development of high potent and selective Bcl-2 inhibitors bearing the structural elements of natural product artemisinin.,  159  [PMID:30278333] [10.1016/j.ejmech.2018.09.059]

Source

Source(1):

• Scientific Literature