ID: ALA76468

Max Phase: Preclinical

Molecular Formula: C32H49N4+

Molecular Weight: 489.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCCNC1CCCCC1

Standard InChI:  InChI=1S/C32H48N4/c33-32-35(30-23-15-16-24-31(30)36(32)27-28-19-11-9-12-20-28)26-18-8-6-4-2-1-3-5-7-17-25-34-29-21-13-10-14-22-29/h9,11-12,15-16,19-20,23-24,29,33-34H,1-8,10,13-14,17-18,21-22,25-27H2/p+1

Standard InChI Key:  IBKMPQFQEALSOF-UHFFFAOYSA-O

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: 489.77

Molecular Weight (Monoisotopic): 489.3952

AlogP: 7.38

#Rotatable Bonds: 16

Polar Surface Area: 46.86

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.93

CX LogP: 4.24

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.16

Np Likeness Score: -0.47

References

1. Ramström H, Bourotte M, Philippe C, Schmitt M, Haiech J, Bourguignon JJ..  (2004)  Heterocyclic bis-cations as starting hits for design of inhibitors of the bifunctional enzyme histidine-containing protein kinase/phosphatase from Bacillus subtilis.,  47  (9): [PMID:15084125] [10.1021/jm021043o]

Source

Source(1):

• Scientific Literature