5-cyclopropyl-N-(1-(((1r,4r)-4-((4,4,4-trifluorobutyl)amino)cyclohexyl)sulfonyl)piperidin-4-yl)isoxazole-3-carboxamide

ID: ALA4476167

Chembl Id: CHEMBL4476167

PubChem CID: 155538239

Max Phase: Preclinical

Molecular Formula: C22H33F3N4O4S

Molecular Weight: 506.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC1CCN(S(=O)(=O)[C@H]2CC[C@H](NCCCC(F)(F)F)CC2)CC1)c1cc(C2CC2)on1

Standard InChI:  InChI=1S/C22H33F3N4O4S/c23-22(24,25)10-1-11-26-16-4-6-18(7-5-16)34(31,32)29-12-8-17(9-13-29)27-21(30)19-14-20(33-28-19)15-2-3-15/h14-18,26H,1-13H2,(H,27,30)/t16-,18-

Standard InChI Key:  JUIJVVAAYOHJLW-SAABIXHNSA-N

Alternative Forms

1. Parent:

   

   ALA4476167

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Molecule Features

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: 506.59

Molecular Weight (Monoisotopic): 506.2175

AlogP: 3.32

#Rotatable Bonds: 9

Polar Surface Area: 104.54

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.52

CX Basic pKa: 10.61

CX LogP: 1.61

CX LogD: -1.20

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.61

References

1. Su DS, Qu J, Schulz M, Blackledge CW, Yu H, Zeng J, Burgess J, Reif A, Stern M, Nagarajan R, Pappalardi MB, Wong K, Graves AP, Bonnette W, Wang L, Elkins P, Knapp-Reed B, Carson JD, McHugh C, Mohammad H, Kruger R, Luengo J, Heerding DA, Creasy CL..  (2020)  Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors.,  11  (2): [PMID:32071679] [10.1021/acsmedchemlett.9b00493]

Source

Source(1):

• Scientific Literature