SID17508334

ID: ALA1369893

Chembl Id: CHEMBL1369893

Cas Number: 438575-88-3

PubChem CID: 2921716

Max Phase: Preclinical

Molecular Formula: C17H15N3O4S

Molecular Weight: 357.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O

Standard InChI:  InChI=1S/C17H15N3O4S/c1-2-14(21)19-15(13-6-4-8-25-13)11-9-12(20(23)24)10-5-3-7-18-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,19,21)

Standard InChI Key:  DEXNORPUTBBNSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1369893

   N-[(8-Hydroxy-5-nitro-quinolin-7-yl)-thiophen-2-yl-methyl]-propionamide

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: 357.39

Molecular Weight (Monoisotopic): 357.0783

AlogP: 3.53

#Rotatable Bonds: 5

Polar Surface Area: 105.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.55

CX Basic pKa: 1.54

CX LogP: 3.11

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Kenyon V, Rai G, Jadhav A, Schultz L, Armstrong M, Jameson JB, Perry S, Joshi N, Bougie JM, Leister W, Taylor-Fishwick DA, Nadler JL, Holinstat M, Simeonov A, Maloney DJ, Holman TR..  (2011)  Discovery of potent and selective inhibitors of human platelet-type 12- lipoxygenase.,  54  (15): [PMID:21739938] [10.1021/jm2005089]

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]

5.  (2015)  Combination therapy with MDM2 and EFGR inhibitors, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• BindingDB Database