ID: ALA5286133

Max Phase: Preclinical

Molecular Formula: C20H23Cl2N3

Molecular Weight: 376.33

Representations

Canonical SMILES:  CN1CCN(CCCn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1

Standard InChI:  InChI=1S/C20H23Cl2N3/c1-23-9-11-24(12-10-23)7-2-8-25-19-5-3-15(21)13-17(19)18-14-16(22)4-6-20(18)25/h3-6,13-14H,2,7-12H2,1H3

Standard InChI Key:  XHSLNZNYPXAQPS-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: 376.33

Molecular Weight (Monoisotopic): 375.1269

AlogP: 4.74

#Rotatable Bonds: 4

Polar Surface Area: 11.41

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.69

CX LogP: 4.45

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -1.17

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