ID: ALA75993

Max Phase: Preclinical

Molecular Formula: C36H50N5+

Molecular Weight: 552.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCCN1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C36H49N5/c37-36-40(34-23-15-16-24-35(34)41(36)31-32-19-11-9-12-20-32)26-18-8-6-4-2-1-3-5-7-17-25-38-27-29-39(30-28-38)33-21-13-10-14-22-33/h9-16,19-24,37H,1-8,17-18,25-31H2/p+1

Standard InChI Key:  MMRAVWGZMUDIIB-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: 552.83

Molecular Weight (Monoisotopic): 552.4061

AlogP: 7.28

#Rotatable Bonds: 16

Polar Surface Area: 41.31

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.58

CX LogP: 4.57

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.12

Np Likeness Score: -0.89

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