ID: ALA4239823

Max Phase: Preclinical

Molecular Formula: C27H30N4O2S2

Molecular Weight: 506.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1

Standard InChI:  InChI=1S/C27H30N4O2S2/c32-35(33,27-20-28-19-21-5-1-2-7-23(21)27)31-12-4-6-22(31)10-13-29-14-16-30(17-15-29)25-8-3-9-26-24(25)11-18-34-26/h1-3,5,7-9,11,18-20,22H,4,6,10,12-17H2/t22-/m0/s1

Standard InChI Key:  WFZGNCZPMNZWQB-QFIPXVFZSA-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: 506.70

Molecular Weight (Monoisotopic): 506.1810

AlogP: 4.81

#Rotatable Bonds: 6

Polar Surface Area: 56.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.60

CX LogP: 3.96

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.73

References

1. Zajdel P, Kos T, Marciniec K, Satała G, Canale V, Kamiński K, Hołuj M, Lenda T, Koralewski R, Bednarski M, Nowiński L, Wójcikowski J, Daniel WA, Nikiforuk A, Nalepa I, Chmielarz P, Kuśmierczyk J, Bojarski AJ, Popik P..  (2018)  Novel multi-target azinesulfonamides of cyclic amine derivatives as potential antipsychotics with pro-social and pro-cognitive effects.,  145  [PMID:29407591] [10.1016/j.ejmech.2018.01.002]

Source

Source(1):

• Scientific Literature