Rac-2-(6-((4-(3-methoxyphenyl)-6-oxo-3-p-tolylpyridazin-1(6H)-yl)methyl)-5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid

ID: ALA3398220

Chembl Id: CHEMBL3398220

PubChem CID: 118727299

Max Phase: Preclinical

Molecular Formula: C31H30N2O5

Molecular Weight: 510.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccc(C)cc2)c1

Standard InChI:  InChI=1S/C31H30N2O5/c1-20-9-12-22(13-10-20)31-27(24-5-3-7-25(16-24)37-2)17-29(34)33(32-31)18-21-11-14-26-23(15-21)6-4-8-28(26)38-19-30(35)36/h3-10,12-13,16-17,21H,11,14-15,18-19H2,1-2H3,(H,35,36)

Standard InChI Key:  DXCNYEIWUOLVFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3398220

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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

Calculated Properties

Molecular Weight: 510.59

Molecular Weight (Monoisotopic): 510.2155

AlogP: 5.16

#Rotatable Bonds: 8

Polar Surface Area: 90.65

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.89

CX Basic pKa: ┄

CX LogP: 5.80

CX LogD: 2.58

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -0.65

References

1. Tran TA, Shin YJ, Kramer B, Choi J, Zou N, Vallar P, Martens P, Boatman PD, Adams JW, Ramirez J, Shi Y, Morgan M, Unett DJ, Chang S, Shu HH, Tung SF, Semple G..  (2015)  Discovery of a new series of potent prostacyclin receptor agonists with in vivo activity in rat.,  25  (5): [PMID:25666818] [10.1016/j.bmcl.2015.01.024]

Source

Source(1):

• Scientific Literature