ID: ALA2312653

Max Phase: Preclinical

Molecular Formula: C19H20Cl2N6O

Molecular Weight: 419.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCNCC2)on1

Standard InChI:  InChI=1S/C19H20Cl2N6O/c1-11-6-17(28-27-11)16-10-23-19(25-15-8-12(20)7-13(21)9-15)26-18(16)24-14-2-4-22-5-3-14/h6-10,14,22H,2-5H2,1H3,(H2,23,24,25,26)

Standard InChI Key:  SFMKVXGJJGANQK-UHFFFAOYSA-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: 419.32

Molecular Weight (Monoisotopic): 418.1076

AlogP: 4.65

#Rotatable Bonds: 5

Polar Surface Area: 87.90

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.09

CX Basic pKa: 9.98

CX LogP: 3.15

CX LogD: 0.66

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.56

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