ID: ALA2326053

Max Phase: Preclinical

Molecular Formula: C18H17ClN2O

Molecular Weight: 312.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Oc2cccc(Cn3ccnc3)c2)cc(C)c1Cl

Standard InChI:  InChI=1S/C18H17ClN2O/c1-13-8-17(9-14(2)18(13)19)22-16-5-3-4-15(10-16)11-21-7-6-20-12-21/h3-10,12H,11H2,1-2H3

Standard InChI Key:  KRDUMXYLMIWMMP-UHFFFAOYSA-N

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: 312.80

Molecular Weight (Monoisotopic): 312.1029

AlogP: 4.99

#Rotatable Bonds: 4

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.47

CX LogP: 4.93

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.45

References

1. Andriani G, Amata E, Beatty J, Clements Z, Coffey BJ, Courtemanche G, Devine W, Erath J, Juda CE, Wawrzak Z, Wood JT, Lepesheva GI, Rodriguez A, Pollastri MP..  (2013)  Antitrypanosomal lead discovery: identification of a ligand-efficient inhibitor of Trypanosoma cruzi CYP51 and parasite growth.,  56  (6): [PMID:23448316] [10.1021/jm400012e]

Source

Source(1):

• Scientific Literature