General Information of the Compound
Compound ID
CP0369305
Compound Name
1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
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Synonyms
1-(3-((((2R,3S,4R,5R)-5-(4-Amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea
1561178-17-3
2714AH
5-Bromo-7-{5-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Propan-2-Yl)amino]-5-Deoxy-Beta-D-Ribofuranosyl}-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
AKOS024458211
AOB3554
BDBM50443016
C28H40BrN7O4
CHEMBL3087498
EX-A321
GTPL7020
MLS006011035
MolPort-028-720-498
SCHEMBL17433345
SGC 0946
SGC-0946
SGC0946
ZINC97956664
s7079
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Structure
Formula
C28H40BrN7O4
Molecular Weight
618.577
Canonical SMILES
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12
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InChI
InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
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InChIKey
IQCKJUKAQJINMK-HUBRGWSESA-N
Physicochemical Property
logP
3.6149
Rotatable Bonds
9
Heavy Atom Count
40
Polar Areas
150.79
Hydrogen Bond Donor Count
5
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: 56962337
ChEMBL ID
CHEMBL3087498
Clinical Information about the Compound
Drug 1 ( SGC0946 )
Drug Name SGC0946
Target(s)
Histone-lysine N-methyltransferase (HLNM)
 Target Info 
Inhibitor