ID: ALA5277475

Max Phase: Preclinical

Molecular Formula: C20H23Cl2N3O

Molecular Weight: 392.33

Representations

Canonical SMILES:  CN1CCN(CC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1

Standard InChI:  InChI=1S/C20H23Cl2N3O/c1-23-6-8-24(9-7-23)12-16(26)13-25-19-4-2-14(21)10-17(19)18-11-15(22)3-5-20(18)25/h2-5,10-11,16,26H,6-9,12-13H2,1H3

Standard InChI Key:  OTBVCMZNJBUSFU-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: 392.33

Molecular Weight (Monoisotopic): 391.1218

AlogP: 3.71

#Rotatable Bonds: 4

Polar Surface Area: 31.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.29

CX LogP: 3.76

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.08

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