ID: ALA5271981

Max Phase: Preclinical

Molecular Formula: C19H19N5O

Molecular Weight: 333.40

Representations

Canonical SMILES:  N#Cc1nc(Cc2ccccc2)c2ncn(CC3CCCCO3)c2n1

Standard InChI:  InChI=1S/C19H19N5O/c20-11-17-22-16(10-14-6-2-1-3-7-14)18-19(23-17)24(13-21-18)12-15-8-4-5-9-25-15/h1-3,6-7,13,15H,4-5,8-10,12H2

Standard InChI Key:  NSSYACHQDCQKLQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 333.40

Molecular Weight (Monoisotopic): 333.1590

AlogP: 2.86

#Rotatable Bonds: 4

Polar Surface Area: 76.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.73

References

1. Rocha DA, Silva EB, Fortes IS, Lopes MS, Ferreira RS, Andrade SF..  (2018)  Synthesis and structure-activity relationship studies of cruzain and rhodesain inhibitors.,  157  [PMID:30282318] [10.1016/j.ejmech.2018.08.079]

Source

Source(1):

• Scientific Literature