General Information of the Compound
Compound ID
CP0579348
Compound Name
2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(thiophen-3-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one
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Structure
Formula
C26H29N5O2S
Molecular Weight
475.618
Canonical SMILES
COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CCN(Cc3ccsc3)C2)C1=O
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InChI
InChI=1S/C26H29N5O2S/c1-33-22-6-4-21(5-7-22)31-15-20-13-28-25(27-12-18-2-3-18)29-23(20)26(24(31)32)9-10-30(17-26)14-19-8-11-34-16-19/h4-8,11,13,16,18H,2-3,9-10,12,14-15,17H2,1H3,(H,27,28,29)
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InChIKey
VRHTXDDAFPQHQM-UHFFFAOYSA-N
Physicochemical Property
logP
4.0591
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
70.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
34

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 156290432
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03001, S-adenosylmethionine synthase isoform type-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 510 nM
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