N-(4-(isobutylamino)pyrimidin-2-yl)-2-phenylthiazole-4-carboxamide

ID: ALA5288870

Chembl Id: CHEMBL5288870

Max Phase: Preclinical

Molecular Formula: C18H19N5OS

Molecular Weight: 353.45

Names and Identifiers

Canonical SMILES:  CC(C)CNc1ccnc(NC(=O)c2csc(-c3ccccc3)n2)n1

Standard InChI:  InChI=1S/C18H19N5OS/c1-12(2)10-20-15-8-9-19-18(22-15)23-16(24)14-11-25-17(21-14)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H2,19,20,22,23,24)

Standard InChI Key:  WZXXDPKTYAQIAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288870

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 353.45

Molecular Weight (Monoisotopic): 353.1310

AlogP: 3.92

#Rotatable Bonds: 6

Polar Surface Area: 79.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.63

CX Basic pKa: 3.24

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.79

References

1. Zhao W, Sun X, Shi L, Cai SZ, Ma ZR..  (2022)  Discovery of novel analogs of KHS101 as transforming acidic coiled coil containing protein 3 (TACC3) inhibitors for the treatment of glioblastoma.,  244  [PMID:36332551] [10.1016/j.ejmech.2022.114874]

Source

Source(1):

• Scientific Literature