ID: ALA3356391

Max Phase: Preclinical

Molecular Formula: C38H44IN5

Molecular Weight: 570.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+]12CCCCC1(CCCC/N=c1/cc3n(-c4ccccc4)c4ccccc4nc-3cc1Nc1ccccc1)CCCC2.[I-]

Standard InChI:  InChI=1S/C38H44N5.HI/c1-43-26-14-11-23-38(43,24-12-15-27-43)22-10-13-25-39-33-29-37-35(28-34(33)40-30-16-4-2-5-17-30)41-32-20-8-9-21-36(32)42(37)31-18-6-3-7-19-31;/h2-9,16-21,28-29,40H,10-15,22-27H2,1H3;1H/q+1;/p-1/b39-33-;

Standard InChI Key:  VWUMAYZVCCFHCF-CEBGLJADSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 570.81

Molecular Weight (Monoisotopic): 570.3591

AlogP: 8.50

#Rotatable Bonds: 8

Polar Surface Area: 42.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.65

CX LogP: 3.89

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: -0.31

References

1. Barteselli A, Casagrande M, Basilico N, Parapini S, Rusconi CM, Tonelli M, Boido V, Taramelli D, Sparatore F, Sparatore A..  (2015)  Clofazimine analogs with antileishmanial and antiplasmodial activity.,  23  (1): [PMID:25497962] [10.1016/j.bmc.2014.11.028]

Source

Source(1):

• Scientific Literature