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-((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)amino)piperidin-1-yl)benzamide

ID: ALA4284025

Chembl Id: CHEMBL4284025

PubChem CID: 145991913

Max Phase: Preclinical

Molecular Formula: C48H61N7O12S

Molecular Weight: 960.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(OCCNC3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C48H61N7O12S/c1-29-4-8-39-30(2)45(64-46-48(39)38(29)10-16-47(3,65-46)66-67-48)62-23-18-49-33-12-19-54(20-13-33)34-5-7-37(42(25-34)63-35-24-32-11-17-50-43(32)52-28-35)44(56)53-68(59,60)36-6-9-40(41(26-36)55(57)58)51-27-31-14-21-61-22-15-31/h5-7,9,11,17,24-26,28-31,33,38-39,45-46,49,51H,4,8,10,12-16,18-23,27H2,1-3H3,(H,50,52)(H,53,56)/t29-,30-,38+,39+,45?,46-,47-,48-/m1/s1

Standard InChI Key:  IROMHTYFTLXWQY-XVQFLZNBSA-N

Alternative Forms

1. Parent:

   

   ALA4284025

   ---

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: 960.12

Molecular Weight (Monoisotopic): 959.4099

AlogP: 7.00

#Rotatable Bonds: 15

Polar Surface Area: 226.97

Molecular Species: ZWITTERION

HBA: 16

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.22

CX Basic pKa: 9.73

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: 0.16

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