N-(tert-butyl)-4-((5-methyl-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)benzenesulfonamide

ID: ALA5281221

Chembl Id: CHEMBL5281221

Max Phase: Preclinical

Molecular Formula: C26H35N7O2S

Molecular Weight: 509.68

Names and Identifiers

Canonical SMILES:  Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1

Standard InChI:  InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-21-6-10-22(11-7-21)33-16-14-32(5)15-17-33)30-24(19)28-20-8-12-23(13-9-20)36(34,35)31-26(2,3)4/h6-13,18,31H,14-17H2,1-5H3,(H2,27,28,29,30)

Standard InChI Key:  WSKICYYWJICJCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281221

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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: 509.68

Molecular Weight (Monoisotopic): 509.2573

AlogP: 4.10

#Rotatable Bonds: 7

Polar Surface Area: 102.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.68

CX Basic pKa: 7.96

CX LogP: 4.56

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.53

References

1. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M..  (2021)  Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy.,  225  [PMID:34450497] [10.1016/j.ejmech.2021.113768]

Source

Source(1):

• Scientific Literature