ID: ALA5287997

Max Phase: Preclinical

Molecular Formula: C18H20Cl2N2

Molecular Weight: 335.28

Representations

Canonical SMILES:  CN(C)CCCCn1c2ccc(Cl)cc2c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C18H20Cl2N2/c1-21(2)9-3-4-10-22-17-7-5-13(19)11-15(17)16-12-14(20)6-8-18(16)22/h5-8,11-12H,3-4,9-10H2,1-2H3

Standard InChI Key:  JQGPMHWBPBTWBJ-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: 335.28

Molecular Weight (Monoisotopic): 334.1004

AlogP: 5.44

#Rotatable Bonds: 5

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: 9.79

CX LogP: 5.12

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.06

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