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Compounds
ALA348608

6-Bromo-4-[2-(8-hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-3-yl)-ethyl]-naphthalene-2-carboxylic acid ethyl ester

ID: ALA348608

PubChem CID: 10671524

Max Phase: Preclinical

Molecular Formula: C21H21BrN4O3

Molecular Weight: 457.33

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2cc(Br)ccc2c1

Standard InChI: InChI=1S/C21H21BrN4O3/c1-2-29-21(28)15-7-13-3-4-16(22)9-17(13)14(8-15)5-6-26-12-25-19-18(27)10-23-11-24-20(19)26/h3-4,7-9,11-12,18,27H,2,5-6,10H2,1H3,(H,23,24)

Standard InChI Key: LROMFLPKEXQPSI-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.8292   -2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -1.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -2.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -3.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -3.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792   -4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -4.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -1.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -4.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -4.3417    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4542   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  2  1  0
  6  3  2  0
  7 13  2  0
  8  9  2  0
  9 19  1  0
 10  7  1  0
 11  8  1  0
 12  1  1  0
 13  9  1  0
 14  7  1  0
 15  5  1  0
 16 25  1  0
 17  4  1  0
 18  8  1  0
 19 17  1  0
 20 10  2  0
 21 11  1  0
 22 18  2  0
 23 10  1  0
 24 12  1  0
 25 12  1  0
 26 22  1  0
 27 22  1  0
 28 23  1  0
 29 28  1  0
  6  4  1  0
 15 16  2  0
 14 11  2  0
 21 26  2  0
M  END

Alternative Forms

Parent:

ALA348608
6-Bromo-4-[2-(8-hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-3-yl)-ethyl]-naphthalene-2-carboxylic acid ethyl ester

Associated Targets(Human)

AMPD3 Tchem AMP deaminase 3 (49 Activities)

Discover Target: AMPD3

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

Associated Targets(non-human)

ADA Adenosine deaminase (739 Activities)

Discover Target: ADA

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Biocomponents

Calculated Properties

Molecular Weight: 457.33	Molecular Weight (Monoisotopic): 456.0797	AlogP: 3.71	#Rotatable Bonds: 5
Polar Surface Area: 88.74	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.06	CX Basic pKa: 6.50	CX LogP: 3.08	CX LogD: 3.03
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.57	Np Likeness Score: -0.24

References

1. Kasibhatla SR, Bookser BC, Xiao W, Erion MD.. (2001) AMP deaminase inhibitors. 5. Design, synthesis, and SAR of a highly potent inhibitor series., 44 (4): [PMID:11170651] [10.1021/jm000355t]

Source

Source(1):

Scientific Literature

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