SID49736360

ID: ALA1581475

Chembl Id: CHEMBL1581475

PubChem CID: 16007660

Max Phase: Preclinical

Molecular Formula: C27H34N4O4S

Molecular Weight: 510.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O

Standard InChI:  InChI=1S/C27H34N4O4S/c1-4-29(5-2)16-14-28-27(33)24-19-30(6-3)25-12-11-22(17-23(25)26(24)32)36(34,35)31-15-13-20-9-7-8-10-21(20)18-31/h7-12,17,19H,4-6,13-16,18H2,1-3H3,(H,28,33)

Standard InChI Key:  PHBAPOBSXYGPPZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1581475

   N-[2-(Diethylamino)ethyl]-1-ethyl-4-oxo-6-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-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: 510.66

Molecular Weight (Monoisotopic): 510.2301

AlogP: 2.84

#Rotatable Bonds: 9

Polar Surface Area: 91.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.34

CX LogP: 2.70

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.81

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays