ID: ALA5278886

Max Phase: Preclinical

Molecular Formula: C22H23N5O

Molecular Weight: 373.46

Representations

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

Standard InChI:  InChI=1S/C22H23N5O/c1-25-6-8-26(9-7-25)14-18(28)15-27-21-4-2-16(12-23)10-19(21)20-11-17(13-24)3-5-22(20)27/h2-5,10-11,18,28H,6-9,14-15H2,1H3

Standard InChI Key:  FJIYHDSBZHRWFS-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: 373.46

Molecular Weight (Monoisotopic): 373.1903

AlogP: 2.15

#Rotatable Bonds: 4

Polar Surface Area: 79.22

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: 8.28

CX LogP: 2.26

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.76

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