ID: ALA4098145

Max Phase: Preclinical

Molecular Formula: C25H26FN5O6

Molecular Weight: 511.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C(/C)c2ccc(F)cc2)C1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C25H26FN5O6/c1-4-37-24(33)22-16(3)27-25(34)30(23(22)18-6-5-7-20(14-18)31(35)36)13-12-21(32)29-28-15(2)17-8-10-19(26)11-9-17/h5-11,14,23H,4,12-13H2,1-3H3,(H,27,34)(H,29,32)/b28-15-

Standard InChI Key:  BBRIZAZCMQHBCL-MBTHVWNTSA-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: 511.51

Molecular Weight (Monoisotopic): 511.1867

AlogP: 3.57

#Rotatable Bonds: 9

Polar Surface Area: 143.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.74

CX Basic pKa: 0.97

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -1.74

References

1. Teleb M, Zhang FX, Huang J, Gadotti VM, Farghaly AM, AboulWafa OM, Zamponi GW, Fahmy H..  (2017)  Synthesis and biological evaluation of novel N3-substituted dihydropyrimidine derivatives as T-type calcium channel blockers and their efficacy as analgesics in mouse models of inflammatory pain.,  25  (6): [PMID:28233679] [10.1016/j.bmc.2017.02.015]

Source

Source(1):

• Scientific Literature