ID: ALA5270653

Max Phase: Preclinical

Molecular Formula: C20H25NO2

Molecular Weight: 311.43

Representations

Canonical SMILES:  CC(C)CCOCC(O)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C20H25NO2/c1-15(2)11-12-23-14-16(22)13-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,15-16,22H,11-14H2,1-2H3

Standard InChI Key:  XCQSEATZXKQYEI-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: 311.43

Molecular Weight (Monoisotopic): 311.1885

AlogP: 4.22

#Rotatable Bonds: 7

Polar Surface Area: 34.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.99

CX Basic pKa:

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.45

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