4-(3-Methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine

ID: ALA4209540

Chembl Id: CHEMBL4209540

Cas Number: 144606-03-1

PubChem CID: 91885649

Max Phase: Preclinical

Molecular Formula: C18H14N4S

Molecular Weight: 318.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nc(N)sc2-c2ccc3ncccc3n2)c1

Standard InChI:  InChI=1S/C18H14N4S/c1-11-4-2-5-12(10-11)16-17(23-18(19)22-16)15-8-7-13-14(21-15)6-3-9-20-13/h2-10H,1H3,(H2,19,22)

Standard InChI Key:  DKLCXLVLUXDLJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4209540

   4-(3-Methylphenyl)-5-(1,5-Naphthyridin-2-Yl)-1,3-Thiazol-2-Amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 318.41

Molecular Weight (Monoisotopic): 318.0939

AlogP: 4.31

#Rotatable Bonds: 2

Polar Surface Area: 64.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.45

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.60

References

1. Osman KT, Ye J, Shi Z, Toker C, Lovato D, Jumani RS, Zuercher W, Huston CD, Edwards AM, Lautens M, Santhakumar V, Hui R..  (2017)  Discovery and structure activity relationship of the first potent cryptosporidium FIKK kinase inhibitor.,  25  (5): [PMID:28162900] [10.1016/j.bmc.2017.01.036]

Source

Source(1):

• Scientific Literature