N1-(cyclopropylmethyl)-N1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-2-methyl-propane-1,2-diamine

ID: ALA4788143

Chembl Id: CHEMBL4788143

PubChem CID: 155146223

Max Phase: Preclinical

Molecular Formula: C18H24F4N2

Molecular Weight: 344.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(N)CN(CC1CC1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C18H24F4N2/c1-16(2,23)11-24(10-12-3-4-12)17(7-8-17)13-5-6-15(19)14(9-13)18(20,21)22/h5-6,9,12H,3-4,7-8,10-11,23H2,1-2H3

Standard InChI Key:  BICRYTDMNDZQKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4788143

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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: 344.40

Molecular Weight (Monoisotopic): 344.1876

AlogP: 4.28

#Rotatable Bonds: 6

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: 9.92

CX LogP: 4.01

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.84

References

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

Source

Source(1):

• Scientific Literature