[6-(4-Ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-(5-pyridin-4-yl-thiazol-2-yl)amine Hydrochloride

ID: ALA4513768

Chembl Id: CHEMBL4513768

PubChem CID: 137355931

Max Phase: Preclinical

Molecular Formula: C19H24ClN7S

Molecular Weight: 381.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)CC1.Cl

Standard InChI:  InChI=1S/C19H23N7S.ClH/c1-3-25-8-10-26(11-9-25)18-12-17(22-14(2)23-18)24-19-21-13-16(27-19)15-4-6-20-7-5-15;/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23,24);1H

Standard InChI Key:  SNLQNYOOKITUPG-UHFFFAOYSA-N

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: 381.51

Molecular Weight (Monoisotopic): 381.1736

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 70.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.72

CX Basic pKa: 7.62

CX LogP: 3.08

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -2.16

References

1. Lin WH, Wu SY, Yeh TK, Chen CT, Song JS, Shiao HY, Kuo CC, Hsu T, Lu CT, Wang PC, Wu TS, Peng YH, Lin HY, Chen CP, Weng YL, Kung FC, Wu MH, Su YC, Huang KW, Chou LH, Hsueh CC, Yen KJ, Kuo PC, Huang CL, Chen LT, Shih C, Tsai HJ, Jiaang WT..  (2019)  Identification of a Multitargeted Tyrosine Kinase Inhibitor for the Treatment of Gastrointestinal Stromal Tumors and Acute Myeloid Leukemia.,  62  (24): [PMID:31721578] [10.1021/acs.jmedchem.9b01229]

Source

Source(1):

• Scientific Literature