1-(2-Ethoxy-6-trifluoromethylpyridin-4-yl)-3-(5-methyl-6-(1-methy1-3-trifluoromethyl-1H-pyrazol-4-yl)-pyridazin-3-yl)methyl)urea

ID: ALA4867946

Cas Number: 2130996-00-6

PubChem CID: 137377911

Product Number: G651442, Order Now?

Max Phase: Preclinical

Molecular Formula: C20H19F6N7O2

Molecular Weight: 503.41

Molecule Type: Unknown

In stock!

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1

Standard InChI: InChI=1S/C20H19F6N7O2/c1-4-35-15-7-11(6-14(29-15)19(21,22)23)28-18(34)27-8-12-5-10(2)16(31-30-12)13-9-33(3)32-17(13)20(24,25)26/h5-7,9H,4,8H2,1-3H3,(H2,27,28,29,34)

Standard InChI Key: MGJMUVKYINFAQC-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

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   10.7337  -31.1305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087  -31.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3212  -31.8449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501  -28.7804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543  -28.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682  -29.3634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864  -26.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741  -27.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263  -27.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709  -28.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507  -25.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935  -26.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946  -27.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935  -28.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083  -29.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248  -28.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218  -27.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064  -27.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040  -26.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800  -27.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399  -29.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538  -28.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689  -29.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702  -29.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827  -28.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1978  -29.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1947  -29.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9090  -30.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6239  -29.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200  -29.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9051  -28.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3323  -28.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0489  -29.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7613  -28.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959  -31.5478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  5 10  1  0
  7 11  1  0
  7 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 13 20  1  0
 20 12  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
  9 20  1  0
 33 34  1  0
 28  2  1  0
  2 35  1  0
M  END

Associated Targets(Human)

S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)

Discover Target: S1PR2

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

Fibroblast (163371 Activities)

Explore this target

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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: 503.41	Molecular Weight (Monoisotopic): 503.1504	AlogP: 4.34	#Rotatable Bonds: 6
Polar Surface Area: 106.85	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.48	CX Basic pKa: 1.57	CX LogP: 3.79	CX LogD: 3.79
Aromatic Rings: 3	Heavy Atoms: 35	QED Weighted: 0.49	Np Likeness Score: -1.74

References

1. Mammoliti O, Palisse A, Joannesse C, El Bkassiny S, Allart B, Jaunet A, Menet C, Coornaert B, Sonck K, Duys I, Clément-Lacroix P, Oste L, Borgonovi M, Wakselman E, Christophe T, Houvenaghel N, Jans M, Heckmann B, Sanière L, Brys R.. (2021) Discovery of the S1P2 Antagonist GLPG2938 (1-[2-Ethoxy-6-(trifluoromethyl)-4-pyridyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea), a Preclinical Candidate for the Treatment of Idiopathic Pulmonary Fibrosis., 64 (9.0): [PMID:33939425] [10.1021/acs.jmedchem.1c00138]
2. Osada, Makoto M, Yatomi, Yutaka Y, Ohmori, Tsukasa T, Ikeda, Hitoshi H and Ozaki, Yukio Y. 2002-12-06 Enhancement of sphingosine 1-phosphate-induced migration of vascular endothelial cells and smooth muscle cells by an EDG-5 antagonist. [PMID:12445827]
3. Sanna, M Germana MG and 10 more authors. 2004-04-02 Sphingosine 1-phosphate (S1P) receptor subtypes S1P1 and S1P3, respectively, regulate lymphocyte recirculation and heart rate. [PMID:14732717]
4. Deng, Hongfeng H and 6 more authors. 2013-10-10 Discovery of Clinical Candidate GSK1842799 As a Selective S1P1 Receptor Agonist (Prodrug) for Multiple Sclerosis. [PMID:24900589]
5. Demont, Emmanuel H EH and 22 more authors. 2016-02-11 Discovery of Tetrahydropyrazolopyridine as Sphingosine 1-Phosphate Receptor 3 (S1P3)-Sparing S1P1 Agonists Active at Low Oral Doses. [PMID:26751273]
6. Scott, F L FL and 12 more authors. 2016-06 Ozanimod (RPC1063) is a potent sphingosine-1-phosphate receptor-1 (S1P1 ) and receptor-5 (S1P5 ) agonist with autoimmune disease-modifying activity. [PMID:26990079]

1-(2-Ethoxy-6-trifluoromethylpyridin-4-yl)-3-(5-methyl-6-(1-methy1-3-trifluoromethyl-1H-pyrazol-4-yl)-pyridazin-3-yl)methyl)urea

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source