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

ID: ALA4295247

PubChem CID: 145993860

Max Phase: Preclinical

Molecular Formula: C48H61N7O11S

Molecular Weight: 944.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](CCCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C48H61N7O11S/c1-30-6-10-39-31(2)42(63-46-48(39)38(30)12-16-47(3,64-46)65-66-48)5-4-18-53-19-21-54(22-20-53)34-7-9-37(43(26-34)62-35-25-33-13-17-49-44(33)51-29-35)45(56)52-67(59,60)36-8-11-40(41(27-36)55(57)58)50-28-32-14-23-61-24-15-32/h7-9,11,13,17,25-27,29-32,38-39,42,46,50H,4-6,10,12,14-16,18-24,28H2,1-3H3,(H,49,51)(H,52,56)/t30-,31-,38+,39+,42-,46-,47-,48-/m1/s1

Standard InChI Key:  TWNBMRALTHEHOI-LDWPZCJESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4295247

   ---

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: 944.12

Molecular Weight (Monoisotopic): 943.4150

AlogP: 7.37

#Rotatable Bonds: 14

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: 8.10

CX LogP: 6.05

CX LogD: 6.15

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.06

Np Likeness Score: 0.04

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