ID: ALA5282411

Max Phase: Preclinical

Molecular Formula: C18H15Cl2N3O

Molecular Weight: 360.24

Representations

Canonical SMILES:  OC(Cn1ccnc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C18H15Cl2N3O/c19-12-1-3-17-15(7-12)16-8-13(20)2-4-18(16)23(17)10-14(24)9-22-6-5-21-11-22/h1-8,11,14,24H,9-10H2

Standard InChI Key:  BKMVULRFIQMMNO-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: 360.24

Molecular Weight (Monoisotopic): 359.0592

AlogP: 4.36

#Rotatable Bonds: 4

Polar Surface Area: 42.98

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: 6.48

CX LogP: 3.80

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.14

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