4-Amino-5-(5-chlorothiophene-2-carbonyl)-2-[(propan-2-yl)amino]thiophene-3-carbonitrile

ID: ALA4563315

Chembl Id: CHEMBL4563315

PubChem CID: 47001335

Max Phase: Preclinical

Molecular Formula: C13H12ClN3OS2

Molecular Weight: 325.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Nc1sc(C(=O)c2ccc(Cl)s2)c(N)c1C#N

Standard InChI:  InChI=1S/C13H12ClN3OS2/c1-6(2)17-13-7(5-15)10(16)12(20-13)11(18)8-3-4-9(14)19-8/h3-4,6,17H,16H2,1-2H3

Standard InChI Key:  QXYBFBSGLDXLKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4563315

   4-Amino-5-(5-chlorothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile

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: 325.85

Molecular Weight (Monoisotopic): 325.0110

AlogP: 3.97

#Rotatable Bonds: 4

Polar Surface Area: 78.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -1.82

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