US9125913, 51

ID: ALA3983103

PubChem CID: 67227388

Max Phase: Preclinical

Molecular Formula: C45H52ClN7O6S

Molecular Weight: 854.47

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2Oc2ccc3[nH]ccc3c2)cc1[N+](=O)[O-]

Standard InChI: InChI=1S/C45H52ClN7O6S/c1-45(2)18-16-38(31-6-8-34(46)9-7-31)33(29-45)30-51-22-24-52(25-23-51)35-10-13-39(43(27-35)59-36-11-14-40-32(26-36)17-20-48-40)44(54)49-60(57,58)37-12-15-41(42(28-37)53(55)56)47-19-5-21-50(3)4/h6-15,17,20,26-28,47-48H,5,16,18-19,21-25,29-30H2,1-4H3,(H,49,54)

Standard InChI Key: YPYOAKXSAAPHDC-UHFFFAOYSA-N

Molfile:

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M  CHG  2  14   1  16  -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: 854.47	Molecular Weight (Monoisotopic): 853.3388	AlogP: 8.79	#Rotatable Bonds: 15
Polar Surface Area: 153.15	Molecular Species: ZWITTERION	HBA: 10	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.18	CX Basic pKa: 9.40	CX LogP: 7.37	CX LogD: 6.45
Aromatic Rings: 5	Heavy Atoms: 60	QED Weighted: 0.05	Np Likeness Score: -1.06

US9125913, 51

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source