ID: ALA3559460

Max Phase: Preclinical

Molecular Formula: C25H25N3O4

Molecular Weight: 342.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCc1ccccc1.O=C([O-])C(=O)O

Standard InChI:  InChI=1S/C23H23N3.C2H2O4/c24-23-25(17-9-14-19-10-3-1-4-11-19)21-15-7-8-16-22(21)26(23)18-20-12-5-2-6-13-20;3-1(4)2(5)6/h1-8,10-13,15-16,24H,9,14,17-18H2;(H,3,4)(H,5,6)

Standard InChI Key:  DTQKSNUJRLHZGJ-UHFFFAOYSA-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: 342.47

Molecular Weight (Monoisotopic): 342.1965

AlogP: 4.19

#Rotatable Bonds: 6

Polar Surface Area: 34.83

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -0.55

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