SID49820998

ID: ALA1528476

Chembl Id: CHEMBL1528476

PubChem CID: 136601296

Max Phase: Preclinical

Molecular Formula: C18H20N4O4S

Molecular Weight: 388.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C/NNC(=O)c1ccccc1O

Standard InChI:  InChI=1S/C18H20N4O4S/c23-14-9-5-4-8-12(14)16(25)21-19-10-13-15(24)20-18(27)22(17(13)26)11-6-2-1-3-7-11/h4-5,8-11,19,23H,1-3,6-7H2,(H,21,25)(H,20,24,27)/b13-10+

Standard InChI Key:  CMOJFCJULDLNOC-JLHYYAGUSA-N

Alternative Forms

1. Parent:

   

   ALA1528476

   ---

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: 388.45

Molecular Weight (Monoisotopic): 388.1205

AlogP: 1.09

#Rotatable Bonds: 4

Polar Surface Area: 110.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.52

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.32

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.27

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays