ID: ALA210461

Max Phase: Preclinical

Molecular Formula: C31H35Cl2N3O

Molecular Weight: 536.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccc1CCc1ccc(cc1)CC2

Standard InChI:  InChI=1S/C31H35Cl2N3O/c32-28-4-3-5-29(30(28)33)36-20-18-35(19-21-36)17-2-1-16-34-31(37)27-22-25-11-10-23-6-8-24(9-7-23)12-14-26(27)15-13-25/h3-9,13,15,22H,1-2,10-12,14,16-21H2,(H,34,37)

Standard InChI Key:  ACKGCCXJFAZCFF-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: 536.55

Molecular Weight (Monoisotopic): 535.2157

AlogP: 6.21

#Rotatable Bonds: 7

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.33

CX LogP: 7.69

CX LogD: 7.42

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -0.63

References

1. Schlotter K, Boeckler F, Hübner H, Gmeiner P..  (2006)  Fancy bioisosteres: novel paracyclophane derivatives as super-affinity dopamine D3 receptor antagonists.,  49  (12): [PMID:16759104] [10.1021/jm060138d]

Source

Source(1):

• Scientific Literature