US8883771, 38

ID: ALA3699053

PubChem CID: 73335264

Max Phase: Preclinical

Molecular Formula: C56H66F8N12O8

Molecular Weight: 1187.20

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Nc2ccc(NC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(C(F)(F)F)c(F)c5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccc(C(F)(F)F)c(F)c3)N2C1=O

Standard InChI: InChI=1S/C56H66F8N12O8/c1-27(65-3)47(77)71-43-25-73(19-17-33-11-15-45(75(33)51(43)81)49(79)69-41-23-35(41)29-5-13-37(39(57)21-29)55(59,60)61)53(83)67-31-7-9-32(10-8-31)68-54(84)74-20-18-34-12-16-46(76(34)52(82)44(26-74)72-48(78)28(2)66-4)50(80)70-42-24-36(42)30-6-14-38(40(58)22-30)56(62,63)64/h5-10,13-14,21-22,27-28,33-36,41-46,65-66H,11-12,15-20,23-26H2,1-4H3,(H,67,83)(H,68,84)(H,69,79)(H,70,80)(H,71,77)(H,72,78)/t27-,28-,33+,34+,35+,36+,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key: BGYWKZFRRMMKGL-BYPQLAPHSA-N

Molfile:

     RDKit          2D

 84 92  0  0  1  0  0  0  0  0999 V2000
    7.6621    2.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    2.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3153    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606   -2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -3.9252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -4.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579   -3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576   -3.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3818   -4.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6064   -5.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1858   -7.0019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -5.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824   -4.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034   -3.6698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4615   -5.7477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0821   -4.7209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    4.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    4.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    5.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    6.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    7.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    8.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   10.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   10.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   10.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   12.4638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   13.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   14.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   15.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   16.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   18.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   17.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   16.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   15.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   16.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   14.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   13.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   14.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   15.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   16.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134   15.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152   14.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619   17.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619   17.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   18.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   20.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   18.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   19.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   20.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847   19.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914   19.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1576   17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6573   17.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3815   19.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6060   20.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1854   21.4555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1063   20.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8820   19.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5031   18.1235    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4611   20.2013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0818   19.1745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    7.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    6.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
 16 20  1  6
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 23  1  0
 25 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 26  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 10 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 50  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 47  1  0
 57 59  1  6
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  6
 62 64  1  0
 64 65  1  0
 53 66  1  6
 66 67  2  0
 66 68  1  0
 69 68  1  6
 69 70  1  0
 70 71  1  0
 71 69  1  0
 71 72  1  1
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 76 78  2  0
 78 72  1  0
 75 79  1  0
 79 80  1  0
 79 81  1  0
 79 82  1  0
 43 83  1  0
 83 84  2  0
 84 40  1  0
M  END

Associated Targets(Human)

BIRC3 Tchem Baculoviral IAP repeat-containing protein 3 (320 Activities)

Discover Target: BIRC3

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

BIRC2 Tchem Baculoviral IAP repeat-containing protein 2 (984 Activities)

Discover Target: BIRC2

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

XIAP Tchem Inhibitor of apoptosis protein 3 (3673 Activities)

Discover Target: XIAP

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: 1187.20	Molecular Weight (Monoisotopic): 1186.4999	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

US8883771, 38

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source