US9125913, 321

ID: ALA3986021

PubChem CID: 121231167

Max Phase: Preclinical

Molecular Formula: C51H57ClN6O7S

Molecular Weight: 933.57

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC56CC7CC(CC(O)(C7)C5)C6)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI: InChI=1S/C51H57ClN6O7S/c1-49(2)15-13-37(43(29-49)35-3-5-38(52)6-4-35)30-56-17-19-57(20-18-56)39-7-10-42(47(23-39)65-40-8-11-44-36(22-40)14-16-53-44)48(59)55-66(63,64)41-9-12-45(46(24-41)58(61)62)54-32-50-25-33-21-34(26-50)28-51(60,27-33)31-50/h3-12,14,16,22-24,33-34,53-54,60H,13,15,17-21,25-32H2,1-2H3,(H,55,59)

Standard InChI Key: FRVNNLJWAMTMHE-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 66 75  0  0  0  0  0  0  0  0999 V2000
   22.3013   -5.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9135   -7.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6597   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9534   -5.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4753   -6.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9572   -7.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9173   -8.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3955   -8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991  -10.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9213  -10.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4055  -11.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3674  -12.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9548  -14.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8451  -12.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3609  -11.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4777   -7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5187   -6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0397   -6.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0836   -5.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6064   -4.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0855   -4.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0416   -5.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6517   -3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723   -3.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2181   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7432   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2042    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    0.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3490    1.1779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322    1.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7672    2.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    0.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    0.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    2.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    4.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    2.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2226   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7510    0.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2316    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2420    2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6897    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0857   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8321   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6621    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1819   -0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 41  1  0
 45 48  1  0
 48 39  1  0
 43 49  1  0
 49 39  1  0
 36 50  1  0
 50 51  2  0
 51 33  1  0
 50 52  1  0
 52 53  2  0
 52 54  1  0
 26 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 60  1  0
 64 65  2  0
 65 57  1  0
 55 66  2  0
 66 23  1  0
M  CHG  2  52   1  54  -1
M  END

Associated Targets(non-human)

Bcl2 Apoptosis regulator Bcl-2 (542 Activities)

Discover Target: Bcl2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bcl2l1 Bcl-2-like protein 1 (598 Activities)

Discover Target: Bcl2l1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 933.57	Molecular Weight (Monoisotopic): 932.3698	AlogP: 10.17	#Rotatable Bonds: 13
Polar Surface Area: 170.14	Molecular Species: ACID	HBA: 10	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.18	CX Basic pKa: 7.96	CX LogP: 8.30	CX LogD: 8.42
Aromatic Rings: 5	Heavy Atoms: 66	QED Weighted: 0.07	Np Likeness Score: -0.85

US9125913, 321

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source

1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases,
2. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases,