(S)-N-(4-fluorophenyl)-2-(4-phenyl-thiazol-2-yl)pyrrolidine-1-carboxamide

ID: ALA5206635

Chembl Id: CHEMBL5206635

PubChem CID: 168297643

Max Phase: Preclinical

Molecular Formula: C20H18FN3OS

Molecular Weight: 367.45

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C20H18FN3OS/c21-15-8-10-16(11-9-15)22-20(25)24-12-4-7-18(24)19-23-17(13-26-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,13,18H,4,7,12H2,(H,22,25)/t18-/m0/s1

Standard InChI Key:  BMTLWMDBGAZZNL-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5206635

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 367.45

Molecular Weight (Monoisotopic): 367.1155

AlogP: 5.32

#Rotatable Bonds: 3

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.64

CX Basic pKa: 1.06

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.67

References

1. Qiao Y, Zhang Y, Qiao Z, He W, Chen Y, Song D, Wang G, Guo N, Shao L, Tian Z, Wang Q, Yan L, Qian H..  (2022)  Discovery of (S)-N-(3-isopropylphenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide as potent and brain-penetrant TRPV1 antagonist.,  233  [PMID:35263708] [10.1016/j.ejmech.2022.114191]

Source

Source(1):

• Scientific Literature