ID: ALA4104581

Max Phase: Preclinical

Molecular Formula: C26H26N6O7S

Molecular Weight: 566.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C2/SCC(=O)N2c2ccccc2)C1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C26H26N6O7S/c1-3-39-24(35)22-16(2)27-25(36)30(23(22)17-8-7-11-19(14-17)32(37)38)13-12-20(33)28-29-26-31(21(34)15-40-26)18-9-5-4-6-10-18/h4-11,14,23H,3,12-13,15H2,1-2H3,(H,27,36)(H,28,33)/b29-26+

Standard InChI Key:  NJYCPSNIDHSFIM-PBBVDAKRSA-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: 566.60

Molecular Weight (Monoisotopic): 566.1584

AlogP: 3.06

#Rotatable Bonds: 9

Polar Surface Area: 163.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.33

CX Basic pKa:

CX LogP: 2.37

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.58

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