ID: ALA3578311

Max Phase: Preclinical

Molecular Formula: C21H26Cl2N2O

Molecular Weight: 393.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(CC)CNCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C21H26Cl2N2O/c1-3-14(4-2)11-24-12-17(26)13-25-20-7-5-15(22)9-18(20)19-10-16(23)6-8-21(19)25/h5-10,14,17,24,26H,3-4,11-13H2,1-2H3

Standard InChI Key:  GMXCZCAZNNXDAS-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: 393.36

Molecular Weight (Monoisotopic): 392.1422

AlogP: 5.49

#Rotatable Bonds: 8

Polar Surface Area: 37.19

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 5.66

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -0.56

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