ID: ALA4544167

Max Phase: Preclinical

Molecular Formula: C17H9BrN4OS2

Molecular Weight: 429.32

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccccc1Nc1sc(C(=O)c2ccc(Br)s2)c(N)c1C#N

Standard InChI:  InChI=1S/C17H9BrN4OS2/c18-13-6-5-12(24-13)15(23)16-14(21)10(8-20)17(25-16)22-11-4-2-1-3-9(11)7-19/h1-6,22H,21H2

Standard InChI Key:  VHURFYAJIJCIIX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 429.32

Molecular Weight (Monoisotopic): 427.9401

AlogP: 4.87

#Rotatable Bonds: 4

Polar Surface Area: 102.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.87

References

1. Boutard N, Sabiniarz A, Czerwińska K, Jarosz M, Cierpich A, Kolasińska E, Wiklik K, Gluza K, Commandeur C, Buda A, Stasiowska A, Bobowska A, Galek M, Fabritius CH, Bugaj M, Palacz E, Mazan A, Zarębski A, Krawczyńska K, Żurawska M, Zawadzki P, Milik M, Węgrzyn P, Dobrzańska M, Brzózka K, Kowalczyk P..  (2019)  5-Keto-3-cyano-2,4-diaminothiophenes as selective maternal embryonic leucine zipper kinase inhibitors.,  29  (4): [PMID:30626559] [10.1016/j.bmcl.2018.12.051]

Source

Source(1):

• Scientific Literature