SID24818716

ID: ALA3198812

Chembl Id: CHEMBL3198812

Cas Number: 331462-38-5

PubChem CID: 312590

Max Phase: Preclinical

Molecular Formula: C17H21ClN2O2

Molecular Weight: 320.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C17H21ClN2O2/c1-3-20(4-2)11-7-10-19-15-14(18)16(21)12-8-5-6-9-13(12)17(15)22/h5-6,8-9,19H,3-4,7,10-11H2,1-2H3

Standard InChI Key:  FWCXWRNANHZFAU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3198812

   2-Chloro-3-{[3-(diethylamino)propyl]amino}naphthoquinone

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: 320.82

Molecular Weight (Monoisotopic): 320.1292

AlogP: 2.84

#Rotatable Bonds: 7

Polar Surface Area: 49.41

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.54

CX LogP: 1.95

CX LogD: 0.79

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -0.72

References

1. PubChem BioAssay data set, 

2. Dallaston MA, Rajan S, Chekaiban J, Wibowo M, Cross M, Coster MJ, Davis RA, Hofmann A..  (2017)  Dichloro-naphthoquinone as a non-classical inhibitor of the mycobacterial carbonic anhydrase Rv3588c.,  8  (6): [PMID:30108843] [10.1039/C7MD00090A]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays