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Compounds
ALA386671

N-tert-butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2-sulfonamide

ID: ALA386671

PubChem CID: 10140382

Max Phase: Preclinical

Molecular Formula: C23H29N3O4S2

Molecular Weight: 475.64

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)NC(=O)OC(C)(C)C)s1

Standard InChI: InChI=1S/C23H29N3O4S2/c1-16(2)12-19-13-20(18-8-6-17(7-9-18)14-26-11-10-24-15-26)21(31-19)32(28,29)25-22(27)30-23(3,4)5/h6-11,13,15-16H,12,14H2,1-5H3,(H,25,27)

Standard InChI Key: QLRSKAAYDHYZTC-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   10.8182   -9.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5331  -10.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -9.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2466   -8.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313   -8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333  -10.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8648  -11.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1197  -12.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9458  -12.1556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1987  -11.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5288   -7.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2420   -7.1726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9967   -7.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476   -6.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313   -6.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244   -6.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9828  -11.1127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917  -10.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3222  -11.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464  -10.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4094  -11.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1206  -10.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4160  -11.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8383  -11.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6351  -12.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8145  -12.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3299  -13.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4786  -11.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5500  -11.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2472  -10.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4332  -11.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  4  5  1  0
 11 18  1  0
  2  3  1  0
 18 19  1  0
  7  8  1  0
 18 20  2  0
  9 10  1  0
 18 21  2  0
 10 11  1  0
 19 22  1  0
 11  7  2  0
 22 23  1  0
  3  7  1  0
 22 24  2  0
  5  6  2  0
 23 25  1  0
  6 12  1  0
  9 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
  8  9  2  0
 25 30  1  0
  1  2  2  0
 25 31  1  0
  3  4  2  0
 25 32  1  0
M  END

Alternative Forms

Parent:

ALA386671
N-tert-butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2-sulfonamide

Associated Targets(Human)

AGTR2 Tchem Angiotensin II type 2 (AT-2) receptor (2549 Activities)

Discover Target: AGTR2

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

Associated Targets(non-human)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

Discover Target: Agtr2

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

Calculated Properties

Molecular Weight: 475.64	Molecular Weight (Monoisotopic): 475.1599	AlogP: 5.07	#Rotatable Bonds: 7
Polar Surface Area: 90.29	Molecular Species: ACID	HBA: 7	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.60	CX Basic pKa: 6.47	CX LogP: 4.31	CX LogD: 4.51
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.52	Np Likeness Score: -1.04

References

1. Wu X, Wan Y, Mahalingam AK, Murugaiah AM, Plouffe B, Botros M, Karlén A, Hallberg M, Gallo-Payet N, Alterman M.. (2006) Selective angiotensin II AT2 receptor agonists: arylbenzylimidazole structure-activity relationships., 49 (24): [PMID:17125268] [10.1021/jm0606185]

Source

Source(1):

Scientific Literature

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