ID: ALA5282458

Max Phase: Preclinical

Molecular Formula: C20H25N3O3

Molecular Weight: 355.44

Representations

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

Standard InChI:  InChI=1S/C20H25N3O3/c1-21-6-8-22(9-7-21)12-16(26)13-23-19-4-2-14(24)10-17(19)18-11-15(25)3-5-20(18)23/h2-5,10-11,16,24-26H,6-9,12-13H2,1H3

Standard InChI Key:  MKASAZWWXJWNIP-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: 355.44

Molecular Weight (Monoisotopic): 355.1896

AlogP: 1.81

#Rotatable Bonds: 4

Polar Surface Area: 72.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa: 8.28

CX LogP: 1.75

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.56

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