ID: ALA5278473

Max Phase: Preclinical

Molecular Formula: C21H22Cl2N2O3

Molecular Weight: 421.32

Representations

Canonical SMILES:  O=C(O)C1CCN(CC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1

Standard InChI:  InChI=1S/C21H22Cl2N2O3/c22-14-1-3-19-17(9-14)18-10-15(23)2-4-20(18)25(19)12-16(26)11-24-7-5-13(6-8-24)21(27)28/h1-4,9-10,13,16,26H,5-8,11-12H2,(H,27,28)

Standard InChI Key:  NBHURAPQNQKUFG-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: 421.32

Molecular Weight (Monoisotopic): 420.1007

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 65.70

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.12

CX Basic pKa: 9.73

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -0.94

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