ID: ALA3578302

Max Phase: Preclinical

Molecular Formula: C19H22Cl2N2O4

Molecular Weight: 413.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCC(CO)(CO)NCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C19H22Cl2N2O4/c20-12-1-3-17-15(5-12)16-6-13(21)2-4-18(16)23(17)8-14(27)7-22-19(9-24,10-25)11-26/h1-6,14,22,24-27H,7-11H2

Standard InChI Key:  GETQKLUOZMYHGE-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: 413.30

Molecular Weight (Monoisotopic): 412.0957

AlogP: 1.77

#Rotatable Bonds: 8

Polar Surface Area: 97.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.97

CX Basic pKa: 8.34

CX LogP: 1.44

CX LogD: 0.45

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -0.52

References

1. Hurley KA, Heinrich VA, Hershfield JR, Demons ST, Weibel DB..  (2015)  Membrane-Targeting DCAP Analogues with Broad-Spectrum Antibiotic Activity against Pathogenic Bacteria.,  6  (4): [PMID:25941556] [10.1021/acsmedchemlett.5b00024]

Source

Source(1):

• Scientific Literature