trans-5-cyclopropyl-N-[1-[[4-(4,4,4-trifluorobutylamino)cyclohexyl]methylsulfonyl]-4-piperidyl]isoxazole-3-carboxamide

ID: ALA4460946

Chembl Id: CHEMBL4460946

PubChem CID: 145722469

Max Phase: Preclinical

Molecular Formula: C23H35F3N4O4S

Molecular Weight: 520.62

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18-

Standard InChI Key:  VAYJCVQRMIULEM-SAABIXHNSA-N

Alternative Forms

1. Parent:

   

   ALA4460946

   ---

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: 520.62

Molecular Weight (Monoisotopic): 520.2331

AlogP: 3.57

#Rotatable Bonds: 10

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: 10.91

CX LogP: 1.75

CX LogD: -1.17

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.51

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