ID: ALA2088001

Max Phase: Preclinical

Molecular Formula: C16H22Cl2N4O2

Molecular Weight: 373.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(C2=C(Cl)C(=O)C(N3CCN(C)CC3)=C(Cl)C2=O)CC1

Standard InChI:  InChI=1S/C16H22Cl2N4O2/c1-19-3-7-21(8-4-19)13-11(17)16(24)14(12(18)15(13)23)22-9-5-20(2)6-10-22/h3-10H2,1-2H3

Standard InChI Key:  UYXDYBLHADSJEP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 373.28

Molecular Weight (Monoisotopic): 372.1120

AlogP: 0.53

#Rotatable Bonds: 2

Polar Surface Area: 47.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.64

CX LogP: 0.82

CX LogD: 0.81

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.40

References

1. Tandon VK, Kumar S, Mishra NN, Shukla PK..  (2012)  Micelles catalyzed chemo- and regio-selective one pot and one step synthesis of 2,3,5,6-tetrakis(alkyl and arylsulfanyl)-1,4-benzoquinones and 2,5-diaminosubstituted-1,4-benzoquinones "In-Water" and their biological evaluation as antibacterial and antifungal agents.,  56  [PMID:22939606] [10.1016/j.ejmech.2012.07.022]

Source

Source(1):

• Scientific Literature