Physical and Chemical Properties of OICR11029
|
Molecular
Weight
|
586.40
|
Molecular
Formula
|
C26H25N7O5Cl2
|
IUPAC Name
|
(S)-3-chloro-5-(7-(2-((5-chloro-2-(3-methylmorpholino)pyridin-4-yl)amino)-2-oxoethyl)-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-hydroxybenzamide
|
cLogP
|
2.04
|
tPSA
|
153.16
|
No. of Chiral
Centers
|
1
|
No. of rotatable
bonds
|
6
|
No. of H-bond
Acceptors
|
8
|
No. of H-bond
Donors
|
3
|
Storage
|
room temperature
|
Solubility (Kinetic)
|
29 uM
|
SMILES:CN1C=NC2=C(C1=O)C(C3=CC(C(N)=O)=C(O)C(Cl)=C3)=CN2CC(NC4=C(Cl)C=NC(N5CCOC[C@@H]5C)=C4)=O
InChI=1S/C26H25Cl2N7O5/c1-13-11-40-4-3-35(13)20-7-19(18(28)8-30-20)32-21(36)10-34-9-16(22-25(34)31-12-33(2)26(22)39)14-5-15(24(29)38)23(37)17(27)6-14/h5-9,12-13,37H,3-4,10-11H2,1-2H3,(H2,29,38)(H,30,32,36)/t13-/m0/s1
InChlKey: NDRFFOKFYGUOKD-ZDUSSCGKSA-N
Physical and Chemical Properties of OICR11600
|
Molecular
Weight
|
596.03
|
Molecular
Formula
|
C28H30ClN7O6
|
IUPAC Name
|
(S)-5-(7-(2-((5-chloro-2-(3-methylmorpholino)pyridin-4-yl)amino)-2-oxoethyl)-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-ethoxy-2-hydroxybenzamide
|
cLogP
|
1.84
|
tPSA
|
162.39
|
No. of Chiral
Centers
|
1
|
No. of rotatable
bonds
|
8
|
No. of H-bond
Acceptors
|
9
|
No. of H-bond
Donors
|
3
|
Storage
|
room temperature
|
Solubility (Kinetic)
|
Not tested
|
SMILES:CN1C=NC2=C(C1=O)C(C3=CC(C(N)=O)=C(O)C(OCC)=C3)=CN2CC(NC4=C(Cl)C=NC(N5CCOC[C@@H]5C)=C4)=O
InChI=InChI=1S/C28H30ClN7O6/c1-4-42-21-8-16(7-17(25(21)38)26(30)39)18-11-35(27-24(18)28(40)34(3)14-32-27)12-23(37)33-20-9-22(31-10-19(20)29)36-5-6-41-13-15(36)2/h7-11,14-15,38H,4-6,12-13H2,1-3H3,(H2,30,39)(H,31,33,37)/t15-/m0/s1
InChlKey: PWMORLQFVWCZTJ-HNNXBMFYSA-N