ID: ALA2335090

Max Phase: Preclinical

Molecular Formula: C20H15N7S

Molecular Weight: 385.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N\NC(N)=S)c1ccccc1-3

Standard InChI:  InChI=1S/C20H15N7S/c1-11-15-19(27(26-11)12-7-3-2-4-8-12)23-16-13-9-5-6-10-14(13)17(18(16)22-15)24-25-20(21)28/h2-10H,1H3,(H3,21,25,28)/b24-17-

Standard InChI Key:  NDOCWFUOIWILNA-ULJHMMPZSA-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: 385.46

Molecular Weight (Monoisotopic): 385.1110

AlogP: 2.69

#Rotatable Bonds: 2

Polar Surface Area: 94.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.56

CX Basic pKa: 0.86

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -1.49

References

1. El-Emary T, El-Kashef H..  (2013)  First synthesis and biological evaluation of indeno[2,1-e]pyrazolo[3,4-b]pyrazin-5-one and related derivatives.,  62  [PMID:23416189] [10.1016/j.ejmech.2013.01.025]

Source

Source(1):

• Scientific Literature