N1-cyclobutyl-2-methyl-N1-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]propane-1,2-diamine

ID: ALA4756080

Chembl Id: CHEMBL4756080

PubChem CID: 162371808

Max Phase: Preclinical

Molecular Formula: C18H25F3N2

Molecular Weight: 326.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(N)CN(C1CCC1)C1(c2cccc(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C18H25F3N2/c1-16(2,22)12-23(15-7-4-8-15)17(9-10-17)13-5-3-6-14(11-13)18(19,20)21/h3,5-6,11,15H,4,7-10,12,22H2,1-2H3

Standard InChI Key:  JUZLGOJRWYZRGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4756080

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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: 326.41

Molecular Weight (Monoisotopic): 326.1970

AlogP: 4.29

#Rotatable Bonds: 5

Polar Surface Area: 29.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.94

CX LogP: 3.99

CX LogD: 1.38

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -0.73

References

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

Source

Source(1):

• Scientific Literature