(R)-N-((1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl)methyl)-3-isopropylisoxazole-5-carboxamide

ID: ALA4459597

Chembl Id: CHEMBL4459597

PubChem CID: 155527424

Max Phase: Preclinical

Molecular Formula: C18H29N3O3

Molecular Weight: 335.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(C(=O)NC[C@H]2CCN(C(=O)CC(C)(C)C)C2)on1

Standard InChI:  InChI=1S/C18H29N3O3/c1-12(2)14-8-15(24-20-14)17(23)19-10-13-6-7-21(11-13)16(22)9-18(3,4)5/h8,12-13H,6-7,9-11H2,1-5H3,(H,19,23)/t13-/m1/s1

Standard InChI Key:  JITYAGRNYJNJAO-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA4459597

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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: 335.45

Molecular Weight (Monoisotopic): 335.2209

AlogP: 2.81

#Rotatable Bonds: 5

Polar Surface Area: 75.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.45

CX Basic pKa: ┄

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.90

Np Likeness Score: -1.81

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