ID: ALA4476514

Max Phase: Preclinical

Molecular Formula: C41H60N6O3

Molecular Weight: 684.97

Molecule Type: Unknown

Representations

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

Molecule Features

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

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]

Source

Source(1):

• Scientific Literature