ID: ALA422495

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O2S2

Molecular Weight: 383.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=N)Nc1cc([S+](C)[O-])ccc1Cl)c1cccc([S+](C)[O-])c1

Standard InChI:  InChI=1S/C16H18ClN3O2S2/c1-20(11-5-4-6-12(9-11)23(2)21)16(18)19-15-10-13(24(3)22)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)

Standard InChI Key:  AKPIPDYJVYYOIY-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: 383.93

Molecular Weight (Monoisotopic): 383.0529

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 85.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.24

CX LogP: 1.37

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: -0.94

References

1. Padmanabhan S, Perlman ME, Zhang L, Moore D, Zhou D, Fischer JB, Durant GJ, McBurney RN..  (2001)  Identification and characterization of a potential ischemia-selective N-methyl-D-aspartate (NMDA) receptor ion-channel blocker, CNS 5788.,  11  (4): [PMID:11229757] [10.1016/s0960-894x(00)00695-8]

Source

Source(1):

• Scientific Literature