General Information of the Compound
| Compound ID |
CP0373630
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| Compound Name |
4-(Adamantan-1-ylcarbamoyl)-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-butyric acid
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| Formula |
C29H35N9O4
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| Molecular Weight |
573.658
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| Canonical SMILES |
Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)C(O)=O)cnc2n1
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| InChI |
InChI=1S/C29H35N9O4/c30-24-23-25(37-28(31)36-24)33-14-20(34-23)13-32-19-3-1-18(2-4-19)26(40)35-21(27(41)42)5-6-22(39)38-29-10-15-7-16(11-29)9-17(8-15)12-29/h1-4,14-17,21,32H,5-13H2,(H,35,40)(H,38,39)(H,41,42)(H4,30,31,33,36,37)/t15-,16+,17-,21?,29-
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| InChIKey |
IXWQBJKCIWPCJL-GXBINLNZSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound