ID: ALA5282214

Max Phase: Preclinical

Molecular Formula: C17H18Cl2N2

Molecular Weight: 321.25

Representations

Canonical SMILES:  CN(C)CCCn1c2ccc(Cl)cc2c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C17H18Cl2N2/c1-20(2)8-3-9-21-16-6-4-12(18)10-14(16)15-11-13(19)5-7-17(15)21/h4-7,10-11H,3,8-9H2,1-2H3

Standard InChI Key:  FUUTWVPGTNSWMN-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: 321.25

Molecular Weight (Monoisotopic): 320.0847

AlogP: 5.05

#Rotatable Bonds: 4

Polar Surface Area: 8.17

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.66

CX LogP: 4.60

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -1.10

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