ID: ALA4166330

Max Phase: Preclinical

Molecular Formula: C36H29N5O6

Molecular Weight: 627.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2C[C@H](OCn3cc(CCO)nn3)[C@@H](CO)O2)cc1C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43

Standard InChI:  InChI=1S/C36H29N5O6/c42-15-14-24-18-40(39-38-24)20-46-30-16-32(47-31(30)19-43)41-17-23(35(44)37-36(41)45)11-10-21-12-13-29-27-8-2-5-22-4-1-7-26(33(22)27)28-9-3-6-25(21)34(28)29/h1-9,12-13,17-18,30-32,42-43H,14-16,19-20H2,(H,37,44,45)/t30-,31+,32+/m0/s1

Standard InChI Key:  OVEZRWDWLXREGN-DCMFLLSESA-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: 627.66

Molecular Weight (Monoisotopic): 627.2118

AlogP: 3.44

#Rotatable Bonds: 7

Polar Surface Area: 144.49

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.44

CX Basic pKa: 0.38

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 7

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -0.11

References

1. Proskurin GV, Orlov AA, Brylev VA, Kozlovskaya LI, Chistov AA, Karganova GG, Palyulin VA, Osolodkin DI, Korshun VA, Aralov AV..  (2018)  3'-O-Substituted 5-(perylen-3-ylethynyl)-2'-deoxyuridines as tick-borne encephalitis virus reproduction inhibitors.,  155  [PMID:29859999] [10.1016/j.ejmech.2018.05.040]

Source

Source(1):

• Scientific Literature