4-(cyclopentyloxy)-2-(3,5-difluorophenyl)-5-(4-(3-hydroxybenzylsulfonyl)piperazin-1-yl)pyridazin-3(2H)-one

ID: ALA2059490

PubChem CID: 57768128

Max Phase: Preclinical

Molecular Formula: C26H28F2N4O5S

Molecular Weight: 546.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3cccc(O)c3)CC2)cnn1-c1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C26H28F2N4O5S/c27-19-13-20(28)15-21(14-19)32-26(34)25(37-23-6-1-2-7-23)24(16-29-32)30-8-10-31(11-9-30)38(35,36)17-18-4-3-5-22(33)12-18/h3-5,12-16,23,33H,1-2,6-11,17H2

Standard InChI Key:  AVDLDCKDSIRPBY-UHFFFAOYSA-N

Molfile:  

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    3.7281    3.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
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  4  5  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2059490

   4-Cyclopentyloxy-2-(3,5-difluorophenyl)-5-[4-[(3-hydroxyphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one

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: 546.60

Molecular Weight (Monoisotopic): 546.1748

AlogP: 3.19

#Rotatable Bonds: 7

Polar Surface Area: 104.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.40

CX Basic pKa: 0.97

CX LogP: 2.91

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: -1.20

References

1. Kuang R, Wu H, Ting PC, Aslanian RG, Cao J, Kim DW, Lee JF, Schwerdt J, Zhou G, Herr RJ, Zych AJ, Yang J, Lam SQ, Jenkins DM, Sakwa SA, Wainhaus S, Black TA, Cacciapuoti A, McNicholas PM, Xu Y, Walker SS..  (2012)  The optimization of pyridazinone series of glucan synthase inhibitors.,  22  (16): [PMID:22818082] [10.1016/j.bmcl.2012.06.091]

Source

Source(1):

• Scientific Literature