ID: ALA2312655

Max Phase: Preclinical

Molecular Formula: C19H17Cl2N5O2

Molecular Weight: 418.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@@H]1COC[C@H]1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1cccnc1

Standard InChI:  InChI=1S/C19H17Cl2N5O2/c20-12-4-13(21)6-14(5-12)24-19-23-8-15(11-2-1-3-22-7-11)18(26-19)25-16-9-28-10-17(16)27/h1-8,16-17,27H,9-10H2,(H2,23,24,25,26)/t16-,17-/m1/s1

Standard InChI Key:  ALEHKALCLNFZHW-IAGOWNOFSA-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: 418.28

Molecular Weight (Monoisotopic): 417.0759

AlogP: 3.76

#Rotatable Bonds: 5

Polar Surface Area: 92.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.63

CX Basic pKa: 5.17

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.91

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