ID: ALA3331534

Max Phase: Preclinical

Molecular Formula: C25H25Cl2N7O

Molecular Weight: 510.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3nc(N)c4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C25H25Cl2N7O/c1-32-10-12-34(13-11-32)16-8-6-15(7-9-16)29-25-30-22(28)18-14-17(24(35)33(2)23(18)31-25)21-19(26)4-3-5-20(21)27/h3-9,14H,10-13H2,1-2H3,(H3,28,29,30,31)

Standard InChI Key:  ZAPKBDATQCZIDX-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: 510.43

Molecular Weight (Monoisotopic): 509.1498

AlogP: 4.38

#Rotatable Bonds: 4

Polar Surface Area: 92.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.96

CX LogP: 4.85

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.20

References

1. Puig de la Bellacasa R, Roué G, Balsas P, Pérez-Galán P, Teixidó J, Colomer D, Borrell JI..  (2014)  4-Amino-2-arylamino-6-(2,6-dichlorophenyl)-pyrido[2,3-d]pyrimidin-7-(8H)-ones as BCR kinase inhibitors for B lymphoid malignancies.,  86  [PMID:25222877] [10.1016/j.ejmech.2014.09.018]

Source

Source(1):

• Scientific Literature