ID: ALA4548520

Max Phase: Preclinical

Molecular Formula: C19H20Cl2N2O2

Molecular Weight: 379.29

Molecule Type: Unknown

Representations

Canonical SMILES:  OC(CN1CCOCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C19H20Cl2N2O2/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)23(18)12-15(24)11-22-5-7-25-8-6-22/h1-4,9-10,15,24H,5-8,11-12H2

Standard InChI Key:  MQIMMVBJAICTOC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 379.29

Molecular Weight (Monoisotopic): 378.0902

AlogP: 3.79

#Rotatable Bonds: 4

Polar Surface Area: 37.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.44

CX LogP: 3.69

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.20

References

1. Wang T, Mäser P, Picard D..  (2016)  Inhibition of Plasmodium falciparum Hsp90 Contributes to the Antimalarial Activities of Aminoalcohol-carbazoles.,  59  (13): [PMID:27312008] [10.1021/acs.jmedchem.6b00591]

2. 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