ID: ALA2431658

Max Phase: Preclinical

Molecular Formula: C23H22ClFN4O

Molecular Weight: 388.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(Nc1ccncc1)[C@H](Cc1c[nH]c2ccccc12)NCc1ccccc1F

Standard InChI:  InChI=1S/C23H21FN4O.ClH/c24-20-7-3-1-5-16(20)14-27-22(23(29)28-18-9-11-25-12-10-18)13-17-15-26-21-8-4-2-6-19(17)21;/h1-12,15,22,26-27H,13-14H2,(H,25,28,29);1H/t22-;/m0./s1

Standard InChI Key:  CKDAASPYMMQPRA-FTBISJDPSA-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: 388.45

Molecular Weight (Monoisotopic): 388.1699

AlogP: 4.04

#Rotatable Bonds: 7

Polar Surface Area: 69.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.83

CX Basic pKa: 7.57

CX LogP: 3.69

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -1.21

References

1. Choi JY, Calvet CM, Gunatilleke SS, Ruiz C, Cameron MD, McKerrow JH, Podust LM, Roush WR..  (2013)  Rational development of 4-aminopyridyl-based inhibitors targeting Trypanosoma cruzi CYP51 as anti-chagas agents.,  56  (19): [PMID:24079662] [10.1021/jm401067s]

Source

Source(1):

• Scientific Literature