ID: ALA191138

Max Phase: Preclinical

Molecular Formula: C23H27BrN6O2

Molecular Weight: 499.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc12

Standard InChI:  InChI=1S/C23H27BrN6O2/c1-14-18-13-26-23(28-21(18)30(22(32)20(14)24)15-4-2-3-5-15)27-19-7-6-16(12-25-19)29-10-8-17(31)9-11-29/h6-7,12-13,15,17,31H,2-5,8-11H2,1H3,(H,25,26,27,28)

Standard InChI Key:  NTYIYSAWDMYZJJ-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: 499.41

Molecular Weight (Monoisotopic): 498.1379

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 96.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.34

CX Basic pKa: 3.54

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.02

References

1. Toogood PL, Harvey PJ, Repine JT, Sheehan DJ, VanderWel SN, Zhou H, Keller PR, McNamara DJ, Sherry D, Zhu T, Brodfuehrer J, Choi C, Barvian MR, Fry DW..  (2005)  Discovery of a potent and selective inhibitor of cyclin-dependent kinase 4/6.,  48  (7): [PMID:15801831] [10.1021/jm049354h]

2.  (2003)  2-(Pyridin-2-ylamino)-pyrido[2,3-d]pyrimidin-7-ones, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data