General Information of the Compound
Compound ID
CP0036779
Compound Name
9-(2,6-dimethylphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
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Synonyms
213743-31-8
3gen
3vry
4-Amino-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl-Cyclopentane
4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[3,2-d]pyrimidin-7-yl-cyclopentane
7-Cyclopentyl-5-(4-phenoxy)phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
AC1O7G1S
B43
CHEMBL47940
KIN001-051
Lck inhibitor
Lopac-C-8863
Lopac0_000450
MLS002153184
NCGC00015280-01
RK-24466
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Structure
Formula
C31H30N8O
Molecular Weight
530.636
Canonical SMILES
CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n2c(nc4ccccc24)n(-c2c(C)cccc2C)c3=O)cc1
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InChI
InChI=1S/C31H30N8O/c1-20-7-6-8-21(2)27(20)39-29(40)24-19-32-30(35-28(24)38-26-10-5-4-9-25(26)34-31(38)39)33-22-11-13-23(14-12-22)37-17-15-36(3)16-18-37/h4-14,19H,15-18H2,1-3H3,(H,32,33,35)
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InChIKey
BHJJWVDKNXABFS-UHFFFAOYSA-N
Physicochemical Property
logP
4.69384
Rotatable Bonds
4
Heavy Atom Count
40
Polar Areas
83.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
40

"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: 11785878
SID: 16896334
ChEMBL ID
CHEMBL410295
Clinical Information about the Compound
Drug 1 ( Lck inhibitor )
Drug Name Lck inhibitor
Target(s)
LCK tyrosine protein kinase (LCK)
 Target Info 
Inhibitor