methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

ID: ALA4791725

Chembl Id: CHEMBL4791725

PubChem CID: 155699160

Max Phase: Preclinical

Molecular Formula: C17H20F4N2O3

Molecular Weight: 376.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)N(C[C@@H]1CCCN1)C1(c2ccc(F)c(OC(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C17H20F4N2O3/c1-25-15(24)23(10-12-3-2-8-22-12)16(6-7-16)11-4-5-13(18)14(9-11)26-17(19,20)21/h4-5,9,12,22H,2-3,6-8,10H2,1H3/t12-/m0/s1

Standard InChI Key:  ULAANWZTQNGIRR-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA4791725

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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: 376.35

Molecular Weight (Monoisotopic): 376.1410

AlogP: 3.53

#Rotatable Bonds: 5

Polar Surface Area: 50.80

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.55

CX LogP: 3.83

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -0.57

References

1. Blass BE..  (2020)  Novel Potassium Channel Inhibitors.,  11  (12.0): [PMID:33335651] [10.1021/acsmedchemlett.0c00569]

Source

Source(1):

• Scientific Literature