N5-(2-(4-bromo-2-(trifluoromethyl)phenoxy)-benzyl)-1H-1,2,4-triazole-3,5-diamine

ID: ALA4548094

Chembl Id: CHEMBL4548094

PubChem CID: 155553798

Max Phase: Preclinical

Molecular Formula: C16H13BrF3N5O

Molecular Weight: 428.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c(NCc2ccccc2Oc2ccc(Br)cc2C(F)(F)F)n1

Standard InChI:  InChI=1S/C16H13BrF3N5O/c17-10-5-6-13(11(7-10)16(18,19)20)26-12-4-2-1-3-9(12)8-22-15-23-14(21)24-25-15/h1-7H,8H2,(H4,21,22,23,24,25)

Standard InChI Key:  CZTIBSXUJNLGPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4548094

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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: 428.21

Molecular Weight (Monoisotopic): 427.0256

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 88.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.51

CX Basic pKa: 3.79

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.35

References

1. Holshouser S, Dunworth M, Murray-Stewart T, Peterson YK, Burger P, Kirkpatrick J, Chen HH, Casero RA, Woster PM..  (2019)  Dual inhibitors of LSD1 and spermine oxidase.,  10  (5): [PMID:31191868] [10.1039/C8MD00610E]

Source

Source(1):

• Scientific Literature