ID: ALA2312656

Max Phase: Preclinical

Molecular Formula: C20H17Cl2FN4O2

Molecular Weight: 435.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C20H17Cl2FN4O2/c21-12-5-13(22)7-15(6-12)25-20-24-8-16(11-1-3-14(23)4-2-11)19(27-20)26-17-9-29-10-18(17)28/h1-8,17-18,28H,9-10H2,(H2,24,25,26,27)/t17-,18-/m1/s1

Standard InChI Key:  SILARZJSHLLLPY-QZTJIDSGSA-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: 435.29

Molecular Weight (Monoisotopic): 434.0713

AlogP: 4.50

#Rotatable Bonds: 5

Polar Surface Area: 79.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.78

CX Basic pKa: 4.83

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.97

References

1. Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ..  (2013)  Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase.,  23  (4): [PMID:23312943] [10.1016/j.bmcl.2012.12.028]

Source

Source(1):

• Scientific Literature