General Information of the Compound
Compound ID
CP0533722
Compound Name
1-[(7S)-17-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-15-methyl-10-oxa-2,5,14,16-tetrazatetracyclo[9.8.0.02,7.013,18]nonadeca-1(11),12,14,16,18-pentaene-5-carbonyl]cyclopropane-1-carbonitrile
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Structure
Formula
C29H29F3N6O2
Molecular Weight
550.585
Canonical SMILES
C[C@@H](Nc1nc(C)nc2cc3OCC[C@H]4CN(CCN4c3cc12)C(=O)C1(CC1)C#N)c1cccc(C(F)F)c1F
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InChI
InChI=1S/C29H29F3N6O2/c1-16(19-4-3-5-20(25(19)30)26(31)32)34-27-21-12-23-24(13-22(21)35-17(2)36-27)40-11-6-18-14-37(9-10-38(18)23)28(39)29(15-33)7-8-29/h3-5,12-13,16,18,26H,6-11,14H2,1-2H3,(H,34,35,36)/t16-,18+/m1/s1
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InChIKey
UVNQICXVXBBWBT-AEFFLSMTSA-N
Physicochemical Property
logP
5.2915
Rotatable Bonds
5
Heavy Atom Count
40
Polar Areas
94.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 165413022
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: PT04417, Son of sevenless homolog 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000134 DLD-1 Homo sapiens (Human)  1
1
IC50 = 19 nM
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