ID: ALA1922215

Max Phase: Preclinical

Molecular Formula: C22H32N6O

Molecular Weight: 396.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(O)C(C)C

Standard InChI:  InChI=1S/C22H32N6O/c1-6-17(19(29)14(2)3)25-22-26-20(23-12-16-10-8-7-9-11-16)18-21(27-22)28(13-24-18)15(4)5/h7-11,13-15,17,19,29H,6,12H2,1-5H3,(H2,23,25,26,27)/t17-,19?/m0/s1

Standard InChI Key:  CCMLBTWPLDKEBS-KKFHFHRHSA-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: 396.54

Molecular Weight (Monoisotopic): 396.2638

AlogP: 4.23

#Rotatable Bonds: 9

Polar Surface Area: 87.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.20

CX LogP: 4.20

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -0.61

References

1. Wilson SC, Atrash B, Barlow C, Eccles S, Fischer PM, Hayes A, Kelland L, Jackson W, Jarman M, Mirza A, Moreno J, Nutley BP, Raynaud FI, Sheldrake P, Walton M, Westwood R, Whittaker S, Workman P, McDonald E..  (2011)  Design, synthesis and biological evaluation of 6-pyridylmethylaminopurines as CDK inhibitors.,  19  (22): [PMID:21982796] [10.1016/j.bmc.2011.08.051]

Source

Source(1):

• Scientific Literature