ID: ALA5268677

Max Phase: Preclinical

Molecular Formula: C21H25Cl2N3

Molecular Weight: 390.36

Representations

Canonical SMILES:  CN1CCN(CCCCn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1

Standard InChI:  InChI=1S/C21H25Cl2N3/c1-24-10-12-25(13-11-24)8-2-3-9-26-20-6-4-16(22)14-18(20)19-15-17(23)5-7-21(19)26/h4-7,14-15H,2-3,8-13H2,1H3

Standard InChI Key:  XEEWQXPSQVCRCB-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: 390.36

Molecular Weight (Monoisotopic): 389.1426

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 11.41

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.61

CX LogP: 4.97

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.12

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