ID: ALA2402949

Max Phase: Preclinical

Molecular Formula: C26H31N7O

Molecular Weight: 457.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C3CCCC3)c2n1

Standard InChI:  InChI=1S/C26H31N7O/c1-2-20(16-34)30-26-31-24(23-25(32-26)33(17-29-23)21-7-3-4-8-21)28-15-18-10-12-19(13-11-18)22-9-5-6-14-27-22/h5-6,9-14,17,20-21,34H,2-4,7-8,15-16H2,1H3,(H2,28,30,31,32)/t20-/m1/s1

Standard InChI Key:  FLIJBHQHRINPMX-HXUWFJFHSA-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: 457.58

Molecular Weight (Monoisotopic): 457.2590

AlogP: 4.80

#Rotatable Bonds: 9

Polar Surface Area: 100.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.26

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.82

References

1. Gucký T, Jorda R, Zatloukal M, Bazgier V, Berka K, Řezníčková E, Béres T, Strnad M, Kryštof V..  (2013)  A novel series of highly potent 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitors.,  56  (15): [PMID:23829517] [10.1021/jm4006884]

Source

Source(1):

• Scientific Literature