SID26659743

ID: ALA3192138

Chembl Id: CHEMBL3192138

Max Phase: Preclinical

Molecular Formula: C21H18N4O3S

Molecular Weight: 406.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccccc1

Standard InChI:  InChI=1S/C21H18N4O3S/c1-13(22-14-8-4-3-5-9-14)19-16(12-18(26)28-2)24-25(20(19)27)21-23-15-10-6-7-11-17(15)29-21/h3-11,27H,12H2,1-2H3/b22-13+

Standard InChI Key:  LJQKRJPOIQOOQR-LPYMAVHISA-N

Alternative Forms

1. Parent:

   

   ALA3192138

   ---

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

Calculated Properties

Molecular Weight: 406.47

Molecular Weight (Monoisotopic): 406.1100

AlogP: 4.04

#Rotatable Bonds: 5

Polar Surface Area: 89.60

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.30

CX Basic pKa: 1.14

CX LogP: 4.56

CX LogD: 3.03

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays