ID: ALA482193

Max Phase: Preclinical

Molecular Formula: C19H26N6O

Molecular Weight: 354.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1

Standard InChI:  InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

Standard InChI Key:  SQUNOCMDMIQIQK-OAHLLOKOSA-N

Molecule Features

Natural Product: Yes

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: 354.46

Molecular Weight (Monoisotopic): 354.2168

AlogP: 3.04

#Rotatable Bonds: 8

Polar Surface Area: 87.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.32

CX Basic pKa: 2.77

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -1.04

References

1. Popowycz F, Fournet G, Schneider C, Bettayeb K, Ferandin Y, Lamigeon C, Tirado OM, Mateo-Lozano S, Notario V, Colas P, Bernard P, Meijer L, Joseph B..  (2009)  Pyrazolo[1,5-a]-1,3,5-triazine as a purine bioisostere: access to potent cyclin-dependent kinase inhibitor (R)-roscovitine analogue.,  52  (3): [PMID:19128055] [10.1021/jm801340z]

2. Liang M, Tarr TB, Bravo-Altamirano K, Valdomir G, Rensch G, Swanson L, DeStefino NR, Mazzarisi CM, Olszewski RA, Wilson GM, Meriney SD, Wipf P..  (2012)  Synthesis and biological evaluation of a selective N- and p/q-type calcium channel agonist.,  3  (12): [PMID:24936234] [10.1021/ml3002083]

3. Jarhad DB, Mashelkar KK, Kim HR, Noh M, Jeong LS..  (2018)  Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase 1A (DYRK1A) Inhibitors as Potential Therapeutics.,  61  (22): [PMID:29985601] [10.1021/acs.jmedchem.8b00185]

4. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G..  (2017)  1,3,5-Triazines: A promising scaffold for anticancer drugs development.,  142  [PMID:29046238] [10.1016/j.ejmech.2017.09.035]

5. Cheng W, Yang Z, Wang S, Li Y, Wei H, Tian X, Kan Q..  (2019)  Recent development of CDK inhibitors: An overview of CDK/inhibitor co-crystal structures.,  164  [PMID:30639897] [10.1016/j.ejmech.2019.01.003]

Source

Source(1):

• Scientific Literature