ID: ALA208847

Max Phase: Preclinical

Molecular Formula: C34H39N3O3

Molecular Weight: 537.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCNC(=O)c2cc3c4ccc(c3o2)CCc2ccc(cc2)CC4)CC1

Standard InChI:  InChI=1S/C34H39N3O3/c1-39-31-7-3-2-6-30(31)37-22-20-36(21-23-37)19-5-4-18-35-34(38)32-24-29-27-14-12-25-8-10-26(11-9-25)13-15-28(17-16-27)33(29)40-32/h2-3,6-11,16-17,24H,4-5,12-15,18-23H2,1H3,(H,35,38)

Standard InChI Key:  FNHANZYICZUWQM-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: 537.70

Molecular Weight (Monoisotopic): 537.2991

AlogP: 5.66

#Rotatable Bonds: 8

Polar Surface Area: 57.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.93

CX LogP: 6.40

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -0.62

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