(S)-3-isopropyl-N-(pyrrolidin-3-ylmethyl)isoxazole-5-carboxamide

ID: ALA4465699

Chembl Id: CHEMBL4465699

PubChem CID: 153635940

Max Phase: Preclinical

Molecular Formula: C12H19N3O2

Molecular Weight: 237.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(C(=O)NC[C@H]2CCNC2)on1

Standard InChI:  InChI=1S/C12H19N3O2/c1-8(2)10-5-11(17-15-10)12(16)14-7-9-3-4-13-6-9/h5,8-9,13H,3-4,6-7H2,1-2H3,(H,14,16)/t9-/m0/s1

Standard InChI Key:  UORYTPVPMWGZTF-VIFPVBQESA-N

Alternative Forms

1. Parent:

   

   ALA4465699

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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: 237.30

Molecular Weight (Monoisotopic): 237.1477

AlogP: 1.14

#Rotatable Bonds: 4

Polar Surface Area: 67.16

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.63

CX Basic pKa: 10.98

CX LogP: -0.07

CX LogD: -2.71

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: -1.37

References

1. Son WS, Jeong KS, Lim SM, Pae AN..  (2019)  Structural hybridization of pyrrolidine-based T-type calcium channel inhibitors and exploration of their analgesic effects in a neuropathic pain model.,  29  (10): [PMID:30928197] [10.1016/j.bmcl.2019.03.026]

Source

Source(1):

• Scientific Literature