SID4240594

ID: ALA1451988

Chembl Id: CHEMBL1451988

PubChem CID: 3235681

Max Phase: Preclinical

Molecular Formula: C25H21N3O6S

Molecular Weight: 491.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccccc1)c1cnc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1O

Standard InChI:  InChI=1S/C25H21N3O6S/c29-24-19-13-18(35(31,32)28-17-6-9-22-23(12-17)34-11-10-33-22)7-8-21(19)26-15-20(24)25(30)27-14-16-4-2-1-3-5-16/h1-9,12-13,15,28H,10-11,14H2,(H,26,29)(H,27,30)

Standard InChI Key:  VXOBVITXXIYHST-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1451988

   N-benzyl-6-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)sulfonyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

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: 491.53

Molecular Weight (Monoisotopic): 491.1151

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 126.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.70

CX Basic pKa: 1.37

CX LogP: 3.28

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.55

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays