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

ID: ALA4294620

Chembl Id: CHEMBL4294620

PubChem CID: 145993554

Max Phase: Preclinical

Molecular Formula: C48H61N7O13S

Molecular Weight: 976.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(OCCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)C[C@@H]3CO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C48H61N7O13S/c1-29-4-8-39-30(2)45(65-46-48(39)38(29)10-14-47(3,66-46)67-68-48)63-21-18-53-16-17-54(27-34(53)28-56)33-5-7-37(42(23-33)64-35-22-32-11-15-49-43(32)51-26-35)44(57)52-69(60,61)36-6-9-40(41(24-36)55(58)59)50-25-31-12-19-62-20-13-31/h5-7,9,11,15,22-24,26,29-31,34,38-39,45-46,50,56H,4,8,10,12-14,16-21,25,27-28H2,1-3H3,(H,49,51)(H,52,57)/t29-,30-,34-,38+,39+,45?,46-,47-,48-/m1/s1

Standard InChI Key:  MUMUTRNJZDWKQM-AVRZGQHGSA-N

Alternative Forms

1. Parent:

   

   ALA4294620

   ---

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: 976.12

Molecular Weight (Monoisotopic): 975.4048

AlogP: 5.93

#Rotatable Bonds: 15

Polar Surface Area: 238.41

Molecular Species: ACID

HBA: 17

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 7.17

CX LogP: 4.99

CX LogD: 5.24

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.06

Np Likeness Score: 0.18

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