2-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methyl-amino]-N-[2-[2-[2-[[2-(2,6-dioxo-3-piperidyl)-1,3-dioxo-isoindolin-4-yl]amino]ethoxy]ethoxy]ethyl]acetamide

ID: ALA4643109

PubChem CID: 156018244

Max Phase: Preclinical

Molecular Formula: C40H45N7O10

Molecular Weight: 783.84

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)CC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C40H45N7O10/c1-45(21-24-18-33(55-4)27(19-32(24)54-3)29-22-46(2)38(51)28-20-41-11-10-25(28)29)23-35(49)43-13-15-57-17-16-56-14-12-42-30-7-5-6-26-36(30)40(53)47(39(26)52)31-8-9-34(48)44-37(31)50/h5-7,10-11,18-20,22,31,42H,8-9,12-17,21,23H2,1-4H3,(H,43,49)(H,44,48,50)

Standard InChI Key: JNXQAGVEBBLAMW-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.0421   -8.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -7.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739   -8.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739   -9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -9.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559  -10.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735  -10.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724  -11.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545  -11.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448  -11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422  -10.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244  -10.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108  -10.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545  -12.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721  -13.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721  -13.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857  -12.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993  -13.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171  -12.7565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306  -13.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0442  -12.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619  -13.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4755  -12.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891  -13.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026  -12.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204  -13.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339  -12.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0475  -13.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0475  -13.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7651  -14.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7641  -15.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0460  -15.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364  -15.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3337  -14.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450  -15.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0290  -14.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5468  -14.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7605  -13.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8549  -14.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2656  -14.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0914  -14.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5064  -14.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0915  -15.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2657  -15.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8549  -16.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3322  -14.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7587  -16.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993  -13.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861  -11.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996  -11.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923   -9.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -9.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -8.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   -7.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -6.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -7.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
 12 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  2  0
 32 31  1  0
 33 32  2  0
 34 33  1  0
 35 34  2  0
 30 35  1  0
 32 36  1  0
 37 36  1  0
 38 37  1  0
 31 38  1  0
 38 39  2  0
 37 40  1  0
 41 40  1  0
 42 41  1  0
 43 42  1  0
 44 43  1  0
 45 44  1  0
 40 45  1  0
 45 46  2  0
 43 47  2  0
 36 48  2  0
 19 49  2  0
  9 50  1  0
 50 51  1  0
  4 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
  3 55  1  0
  2 56  2  0
  1 57  1  0
M  END

Associated Targets(Human)

BRD7 Tchem Bromodomain-containing protein 7 (146 Activities)

Discover Target: BRD7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)

Discover Target: BRD9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 783.84	Molecular Weight (Monoisotopic): 783.3228	AlogP: 1.71	#Rotatable Bonds: 18
Polar Surface Area: 199.73	Molecular Species: NEUTRAL	HBA: 14	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59	CX Basic pKa: 6.17	CX LogP: 0.16	CX LogD: 0.13
Aromatic Rings: 4	Heavy Atoms: 57	QED Weighted: 0.10	Np Likeness Score: -0.75

References

1. Clegg MA, Bamborough P, Chung CW, Craggs PD, Gordon L, Grandi P, Leveridge M, Lindon M, Liwicki GM, Michon AM, Molnar J, Rioja I, Soden PE, Theodoulou NH, Werner T, Tomkinson NCO, Prinjha RK, Humphreys PG.. (2020) Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains., 63 (11): [PMID:32410449] [10.1021/acs.jmedchem.0c00075]

2-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methyl-amino]-N-[2-[2-[2-[[2-(2,6-dioxo-3-piperidyl)-1,3-dioxo-isoindolin-4-yl]amino]ethoxy]ethoxy]ethyl]acetamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source