SID49643769

ID: ALA1598785

Chembl Id: CHEMBL1598785

PubChem CID: 2876668

Max Phase: Preclinical

Molecular Formula: C20H20N2O2

Molecular Weight: 320.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O

Standard InChI:  InChI=1S/C20H20N2O2/c1-2-7-17(23)22-18(14-8-4-3-5-9-14)16-12-11-15-10-6-13-21-19(15)20(16)24/h3-6,8-13,18,24H,2,7H2,1H3,(H,22,23)

Standard InChI Key:  RQALGBOYFSWXNZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1598785

   N-[(8-Hydroxy-quinolin-7-yl)-phenyl-methyl]-butyramide

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: 320.39

Molecular Weight (Monoisotopic): 320.1525

AlogP: 3.95

#Rotatable Bonds: 5

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.53

CX Basic pKa: 4.45

CX LogP: 3.70

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.92

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. Serrao E, Debnath B, Otake H, Kuang Y, Christ F, Debyser Z, Neamati N..  (2013)  Fragment-based discovery of 8-hydroxyquinoline inhibitors of the HIV-1 integrase-lens epithelium-derived growth factor/p75 (IN-LEDGF/p75) interaction.,  56  (6): [PMID:23445471] [10.1021/jm301632e]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays