ID: ALA5290293

Max Phase: Preclinical

Molecular Formula: C22H29N3O3

Molecular Weight: 383.49

Representations

Canonical SMILES:  COc1ccc2c(c1)c1cc(OC)ccc1n2CC(O)CN1CCN(C)CC1

Standard InChI:  InChI=1S/C22H29N3O3/c1-23-8-10-24(11-9-23)14-16(26)15-25-21-6-4-17(27-2)12-19(21)20-13-18(28-3)5-7-22(20)25/h4-7,12-13,16,26H,8-11,14-15H2,1-3H3

Standard InChI Key:  ANLZEXKAKGMNFZ-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: 383.49

Molecular Weight (Monoisotopic): 383.2209

AlogP: 2.42

#Rotatable Bonds: 6

Polar Surface Area: 50.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.30

CX LogP: 2.23

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.78

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