ID: ALA3984944

Max Phase: Preclinical

Molecular Formula: C25H25F3N4O2S

Molecular Weight: 502.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1[S@@+](C)[O-]

Standard InChI:  InChI=1S/C25H25F3N4O2S/c1-13-10-14(11-19(29)24(13)35(2)34)15-8-9-30-12-21(15)32-25(33)20-7-6-18(28)23(31-20)22-16(26)4-3-5-17(22)27/h3-9,12-14,19,24H,10-11,29H2,1-2H3,(H,32,33)/t13-,14+,19+,24+,35+/m0/s1

Standard InChI Key:  SDHRADPEFDLIKD-DIXKNXRNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 502.56

Molecular Weight (Monoisotopic): 502.1650

AlogP: 4.40

#Rotatable Bonds: 5

Polar Surface Area: 103.96

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 2.80

CX LogD: 1.02

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -0.67

References

1.  (2015)  Ring-substituted N-pyridinyl amides as kinase inhibitors, 

Source

Source(1):

• BindingDB Database