ID: ALA2429886

Max Phase: Preclinical

Molecular Formula: C30H32N4O3

Molecular Weight: 496.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)Nc1ccncc1)C1CCCCC1

Standard InChI:  InChI=1S/C30H32N4O3/c35-29(22-9-5-2-6-10-22)34-28(30(36)33-24-13-15-31-16-14-24)17-23-19-32-27-12-11-25(18-26(23)27)37-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-16,18-19,22,28,32H,2,5-6,9-10,17,20H2,(H,34,35)(H,31,33,36)/t28-/m0/s1

Standard InChI Key:  QUUFAJWRMFMRBR-NDEPHWFRSA-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: 496.61

Molecular Weight (Monoisotopic): 496.2474

AlogP: 5.39

#Rotatable Bonds: 9

Polar Surface Area: 96.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.22

CX Basic pKa: 5.63

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.95

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