(2-(4-(pyrrolidin-1-ylmethoxy)phenylamino)-1,4-phenylene)bis((4-(2-(pyrrolidin-1-yl)ethyl)piperidin-1-yl)methanone)

ID: ALA4476514

PubChem CID: 126480597

Max Phase: Preclinical

Molecular Formula: C41H60N6O3

Molecular Weight: 684.97

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccc(OCN3CCCC3)cc2)c1)N1CCC(CCN2CCCC2)CC1

Standard InChI: InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2

Standard InChI Key: LPCWQWNRCGWRFC-UHFFFAOYSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: Yes	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 684.97	Molecular Weight (Monoisotopic): 684.4727	AlogP: 6.54	#Rotatable Bonds: 13
Polar Surface Area: 71.60	Molecular Species: BASE	HBA: 7	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 10.47	CX LogP: 6.21	CX LogD: 0.73
Aromatic Rings: 2	Heavy Atoms: 50	QED Weighted: 0.26	Np Likeness Score: -0.91

References

1. Fagan V, Johansson C, Gileadi C, Monteiro O, Dunford JE, Nibhani R, Philpott M, Malzahn J, Wells G, Faram R, Cribbs AP, Halidi N, Li F, Chau I, Greschik H, Velupillai S, Allali-Hassani A, Bennett J, Christott T, Giroud C, Lewis AM, Huber KVM, Athanasou N, Bountra C, Jung M, Schüle R, Vedadi M, Arrowsmith C, Xiong Y, Jin J, Fedorov O, Farnie G, Brennan PE, Oppermann U.. (2019) A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function., 62 (20): [PMID:31550156] [10.1021/acs.jmedchem.9b00562]
2. Xiong Y, Greschik H, Johansson C, Seifert L, Bacher J, Park KS, Babault N, Martini M, Fagan V, Li F, Chau I, Christott T, Dilworth D, Barsyte-Lovejoy D, Vedadi M, Arrowsmith CH, Brennan P, Fedorov O, Jung M, Farnie G, Liu J, Oppermann U, Schüle R, Jin J.. (2019) Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1)., 62 (20): [PMID:31260300] [10.1021/acs.jmedchem.9b00522]

(2-(4-(pyrrolidin-1-ylmethoxy)phenylamino)-1,4-phenylene)bis((4-(2-(pyrrolidin-1-yl)ethyl)piperidin-1-yl)methanone)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source