ID: ALA5282994

Max Phase: Preclinical

Molecular Formula: C20H22Cl2N2O

Molecular Weight: 377.32

Representations

Canonical SMILES:  Clc1ccc2c(c1)c1cc(Cl)ccc1n2CCCCN1CCOCC1

Standard InChI:  InChI=1S/C20H22Cl2N2O/c21-15-3-5-19-17(13-15)18-14-16(22)4-6-20(18)24(19)8-2-1-7-23-9-11-25-12-10-23/h3-6,13-14H,1-2,7-12H2

Standard InChI Key:  NXEVXQUJSINAEF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 377.32

Molecular Weight (Monoisotopic): 376.1109

AlogP: 5.21

#Rotatable Bonds: 5

Polar Surface Area: 17.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.78

CX LogP: 4.90

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.25

References

1. Clausen JD, Kjellerup L, Cohrt KO, Hansen JB, Dalby-Brown W, Winther AL..  (2017)  Elucidation of antimicrobial activity and mechanism of action by N-substituted carbazole derivatives.,  27  (19): [PMID:28893470] [10.1016/j.bmcl.2017.08.067]

Source

Source(1):

• Scientific Literature