ID: ALA4094262

Max Phase: Preclinical

Molecular Formula: C18H16N4O3

Molecular Weight: 336.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cc([N+](=O)[O-])ccc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2

Standard InChI:  InChI=1S/C18H16N4O3/c19-8-13-7-15(22(24)25)4-5-16(13)20-9-12-6-14(11-20)17-2-1-3-18(23)21(17)10-12/h1-5,7,12,14H,6,9-11H2/t12-,14+/m0/s1

Standard InChI Key:  WBKDQBSSRNRVGN-GXTWGEPZSA-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: 336.35

Molecular Weight (Monoisotopic): 336.1222

AlogP: 2.25

#Rotatable Bonds: 2

Polar Surface Area: 92.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.34

References

1. Dobrikov GM, Slavchev I, Nikolova I, Stoyanova A, Nikolova N, Mukova L, Nikolova R, Shivachev B, Galabov AS..  (2017)  Synthesis and anti-enterovirus activity of new analogues of MDL-860.,  27  (19): [PMID:28870395] [10.1016/j.bmcl.2017.08.056]

Source

Source(1):

• Scientific Literature