ID: ALA2206240

Max Phase: Preclinical

Molecular Formula: C20H25F3N6O

Molecular Weight: 422.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](CO)Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1

Standard InChI:  InChI=1S/C20H25F3N6O/c1-4-15(10-30)26-19-27-17(16-18(28-19)29(11-25-16)12(2)3)24-9-13-6-5-7-14(8-13)20(21,22)23/h5-8,11-12,15,30H,4,9-10H2,1-3H3,(H2,24,26,27,28)/t15-/m1/s1

Standard InChI Key:  QXGDDAJYIXAKAM-OAHLLOKOSA-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: 422.46

Molecular Weight (Monoisotopic): 422.2042

AlogP: 4.22

#Rotatable Bonds: 8

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: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.09

References

1. 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]

2. Lee JW, Hirota T, Ono D, Honma S, Honma KI, Park K, Kay SA..  (2019)  Chemical Control of Mammalian Circadian Behavior through Dual Inhibition of Casein Kinase Iα and δ.,  62  (4): [PMID:30707835] [10.1021/acs.jmedchem.8b01541]

Source

Source(1):

• Scientific Literature