ID: ALA4095935

Max Phase: Preclinical

Molecular Formula: C24H26N6O6S

Molecular Weight: 526.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)NNC(=S)Nc2ccccc2)C1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C24H26N6O6S/c1-3-36-22(32)20-15(2)25-24(33)29(21(20)16-8-7-11-18(14-16)30(34)35)13-12-19(31)27-28-23(37)26-17-9-5-4-6-10-17/h4-11,14,21H,3,12-13H2,1-2H3,(H,25,33)(H,27,31)(H2,26,28,37)

Standard InChI Key:  PEJKSINMXNHPTQ-UHFFFAOYSA-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: 526.58

Molecular Weight (Monoisotopic): 526.1635

AlogP: 2.91

#Rotatable Bonds: 8

Polar Surface Area: 154.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.83

CX Basic pKa:

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: -1.84

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