N-((2-phenylthiazol-4-yl)methyl)-4-(piperidin-1-yl)pyrimidin-2-amine

ID: ALA5275618

Chembl Id: CHEMBL5275618

Max Phase: Preclinical

Molecular Formula: C19H21N5S

Molecular Weight: 351.48

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nc(CNc3nccc(N4CCCCC4)n3)cs2)cc1

Standard InChI:  InChI=1S/C19H21N5S/c1-3-7-15(8-4-1)18-22-16(14-25-18)13-21-19-20-10-9-17(23-19)24-11-5-2-6-12-24/h1,3-4,7-10,14H,2,5-6,11-13H2,(H,20,21,23)

Standard InChI Key:  AAVIEAVLIPLDKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275618

   ---

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: 351.48

Molecular Weight (Monoisotopic): 351.1518

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 53.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.06

CX LogP: 4.24

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -2.14

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