Rac-2-((6-((4-(2,3-difluorophenyl)-6-oxo-5-phenylpyridazin-1(6H)-yl)methyl)-5,6,7,8-tetrahydronaphthalen-1-yl)oxy)acetic acid

ID: ALA3398228

Chembl Id: CHEMBL3398228

PubChem CID: 118727307

Max Phase: Preclinical

Molecular Formula: C29H24F2N2O4

Molecular Weight: 502.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3F)c(-c3ccccc3)c1=O)C2

Standard InChI:  InChI=1S/C29H24F2N2O4/c30-24-10-5-9-22(28(24)31)23-15-32-33(29(36)27(23)19-6-2-1-3-7-19)16-18-12-13-21-20(14-18)8-4-11-25(21)37-17-26(34)35/h1-11,15,18H,12-14,16-17H2,(H,34,35)

Standard InChI Key:  CQMKTKJCIXXKCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3398228

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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: 502.52

Molecular Weight (Monoisotopic): 502.1704

AlogP: 5.12

#Rotatable Bonds: 7

Polar Surface Area: 81.42

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.89

CX Basic pKa: ┄

CX LogP: 5.48

CX LogD: 2.27

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -0.79

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