ID: ALA2335082

Max Phase: Preclinical

Molecular Formula: C25H19N7O3S

Molecular Weight: 497.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1S/C(=N\N=C2/c3ccccc3-c3nc4c(nc32)c(C)nn4-c2ccccc2)NC1=O

Standard InChI:  InChI=1S/C25H19N7O3S/c1-3-35-24(34)21-23(33)28-25(36-21)30-29-19-16-12-8-7-11-15(16)18-20(19)26-17-13(2)31-32(22(17)27-18)14-9-5-4-6-10-14/h4-12,21H,3H2,1-2H3,(H,28,30,33)/b29-19+

Standard InChI Key:  AXLNRKGGSGYPMJ-VUTHCHCSSA-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: 497.54

Molecular Weight (Monoisotopic): 497.1270

AlogP: 3.01

#Rotatable Bonds: 4

Polar Surface Area: 123.72

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.40

CX Basic pKa: 0.84

CX LogP: 3.54

CX LogD: 0.82

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.08

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