N2-((2-phenylthiazol-4-yl)methyl)-N4,N4-dipropylpyrimidine-2,4-diamine

ID: ALA5279397

Chembl Id: CHEMBL5279397

Max Phase: Preclinical

Molecular Formula: C20H25N5S

Molecular Weight: 367.52

Names and Identifiers

Canonical SMILES:  CCCN(CCC)c1ccnc(NCc2csc(-c3ccccc3)n2)n1

Standard InChI:  InChI=1S/C20H25N5S/c1-3-12-25(13-4-2)18-10-11-21-20(24-18)22-14-17-15-26-19(23-17)16-8-6-5-7-9-16/h5-11,15H,3-4,12-14H2,1-2H3,(H,21,22,24)

Standard InChI Key:  OLEDTHPOZSTPSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279397

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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: 367.52

Molecular Weight (Monoisotopic): 367.1831

AlogP: 4.84

#Rotatable Bonds: 9

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: 5.15

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: -1.85

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