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

ID: ALA4764429

Chembl Id: CHEMBL4764429

PubChem CID: 162371815

Max Phase: Preclinical

Molecular Formula: C17H23F3N2

Molecular Weight: 312.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(N)CN(C1CC1)C1(c2cccc(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C17H23F3N2/c1-15(2,21)11-22(14-6-7-14)16(8-9-16)12-4-3-5-13(10-12)17(18,19)20/h3-5,10,14H,6-9,11,21H2,1-2H3

Standard InChI Key:  DXXKXVVBRBASOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4764429

   ---

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: 312.38

Molecular Weight (Monoisotopic): 312.1813

AlogP: 3.90

#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: 9.88

CX LogP: 3.55

CX LogD: 1.09

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.89

Np Likeness Score: -0.79

References

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

Source

Source(1):

• Scientific Literature