ID: ALA4174231

Max Phase: Preclinical

Molecular Formula: C37H31N5O6

Molecular Weight: 641.68

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C37H31N5O6/c43-16-4-7-25-19-41(40-39-25)21-47-31-17-33(48-32(31)20-44)42-18-24(36(45)38-37(42)46)13-12-22-14-15-30-28-10-2-6-23-5-1-9-27(34(23)28)29-11-3-8-26(22)35(29)30/h1-3,5-6,8-11,14-15,18-19,31-33,43-44H,4,7,16-17,20-21H2,(H,38,45,46)/t31-,32+,33+/m0/s1

Standard InChI Key:  JETIDDMXZGCMFP-WIHCDAFUSA-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: 641.68

Molecular Weight (Monoisotopic): 641.2274

AlogP: 3.83

#Rotatable Bonds: 8

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: 0.43

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 7

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -0.06

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