2-(2-(((2-Phenylthiazol-4-yl)methyl)amino)pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-5-ol

ID: ALA5291472

Chembl Id: CHEMBL5291472

Max Phase: Preclinical

Molecular Formula: C20H21N5OS

Molecular Weight: 379.49

Names and Identifiers

Canonical SMILES:  OC1CC2CC1CN2c1ccnc(NCc2csc(-c3ccccc3)n2)n1

Standard InChI:  InChI=1S/C20H21N5OS/c26-17-9-16-8-14(17)11-25(16)18-6-7-21-20(24-18)22-10-15-12-27-19(23-15)13-4-2-1-3-5-13/h1-7,12,14,16-17,26H,8-11H2,(H,21,22,24)

Standard InChI Key:  ZMOMHLVVLVGMBV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5291472

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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: 379.49

Molecular Weight (Monoisotopic): 379.1467

AlogP: 3.17

#Rotatable Bonds: 5

Polar Surface Area: 74.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.02

CX LogP: 2.78

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.09

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