US9125913, 174::US9174982, 91

ID: ALA3985747

PubChem CID: 56968234

Max Phase: Preclinical

Molecular Formula: C45H51ClN8O6S

Molecular Weight: 867.47

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1

Standard InChI: InChI=1S/C45H51ClN8O6S/c1-45(2)16-14-33(39(29-45)31-4-6-34(46)7-5-31)30-51-20-22-52(23-21-51)35-8-11-38(43(27-35)60-36-9-12-40-32(26-36)15-17-47-40)44(55)49-61(58,59)37-10-13-41(42(28-37)54(56)57)48-53-24-18-50(3)19-25-53/h4-13,15,17,26-28,47-48H,14,16,18-25,29-30H2,1-3H3,(H,49,55)

Standard InChI Key: YMCICBCGKZKBRE-UHFFFAOYSA-N

Molfile:

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M  CHG  2  15   1  17  -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: 867.47	Molecular Weight (Monoisotopic): 866.3341	AlogP: 8.00	#Rotatable Bonds: 12
Polar Surface Area: 156.39	Molecular Species: ACID	HBA: 11	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.15	CX Basic pKa: 7.96	CX LogP: 6.95	CX LogD: 7.14
Aromatic Rings: 5	Heavy Atoms: 61	QED Weighted: 0.08	Np Likeness Score: -0.99

US9125913, 174::US9174982, 91

Names and Identifiers

Alternative Forms

Associated Targets(Human)

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) Apoptosis-inducing agents for the treatment of cancer and immune and autoimmune diseases,