N4-isobutyl-N2-((2-(4-(trifluoromethyl)phenyl)thiazol-4-yl)methyl)pyrimidine-2,4-diamine

ID: ALA5271397

Chembl Id: CHEMBL5271397

Max Phase: Preclinical

Molecular Formula: C19H20F3N5S

Molecular Weight: 407.46

Names and Identifiers

Canonical SMILES:  CC(C)CNc1ccnc(NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)n1

Standard InChI:  InChI=1S/C19H20F3N5S/c1-12(2)9-24-16-7-8-23-18(27-16)25-10-15-11-28-17(26-15)13-3-5-14(6-4-13)19(20,21)22/h3-8,11-12H,9-10H2,1-2H3,(H2,23,24,25,27)

Standard InChI Key:  BPNDTEKFFIXTAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271397

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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: 407.46

Molecular Weight (Monoisotopic): 407.1392

AlogP: 5.30

#Rotatable Bonds: 7

Polar Surface Area: 62.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.17

CX LogP: 4.88

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.88

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