3-(4-(((2-(3-((2-Amino-5-(cyclopropylmethoxy)-3,3-dimethyl-3H-indol-6-yl)oxy)propyl)isoindolin-5-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)-1-(4-(2-(pyrrolidin-1-yl)ethyl)piperidin-1-yl)-propan-1-one

ID: ALA4573889

PubChem CID: 155563287

Max Phase: Preclinical

Molecular Formula: C42H58N8O4

Molecular Weight: 738.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccc(OCc5cn(CCC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21

Standard InChI:  InChI=1S/C42H58N8O4/c1-42(2)36-23-38(54-28-31-6-7-31)39(24-37(36)44-41(42)43)52-21-5-16-48-25-32-8-9-35(22-33(32)26-48)53-29-34-27-50(46-45-34)20-13-40(51)49-18-11-30(12-19-49)10-17-47-14-3-4-15-47/h8-9,22-24,27,30-31H,3-7,10-21,25-26,28-29H2,1-2H3,(H2,43,44)

Standard InChI Key:  FUNYEINMYOUMKK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4573889

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 738.98

Molecular Weight (Monoisotopic): 738.4581

AlogP: 5.83

#Rotatable Bonds: 17

Polar Surface Area: 123.57

Molecular Species: BASE

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.17

CX LogP: 4.38

CX LogD: 0.11

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.17

Np Likeness Score: -1.03

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]

Source

Source(1):

• Scientific Literature