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

ID: ALA4448317

Chembl Id: CHEMBL4448317

PubChem CID: 153635953

Max Phase: Preclinical

Molecular Formula: C18H31N3O2

Molecular Weight: 321.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H31N3O2/c1-13(2)15-10-16(23-20-15)17(22)19-11-14-6-8-21(12-14)9-7-18(3,4)5/h10,13-14H,6-9,11-12H2,1-5H3,(H,19,22)/t14-/m1/s1

Standard InChI Key:  YNZIMWKGJVSHFI-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA4448317

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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: 321.47

Molecular Weight (Monoisotopic): 321.2416

AlogP: 3.29

#Rotatable Bonds: 6

Polar Surface Area: 58.37

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.46

CX Basic pKa: 9.95

CX LogP: 2.55

CX LogD: 0.19

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -1.72

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