ID: ALA1385561

Max Phase: Preclinical

Molecular Formula: C14H14N4O2S

Molecular Weight: 302.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CSc1nc2ccc(C)cc2n2cnnc12

Standard InChI:  InChI=1S/C14H14N4O2S/c1-3-20-12(19)7-21-14-13-17-15-8-18(13)11-6-9(2)4-5-10(11)16-14/h4-6,8H,3,7H2,1-2H3

Standard InChI Key:  UHLMSLMYJNBZKI-UHFFFAOYSA-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: 302.36

Molecular Weight (Monoisotopic): 302.0837

AlogP: 2.24

#Rotatable Bonds: 4

Polar Surface Area: 69.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.68

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays