ID: ALA1803026

Max Phase: Preclinical

Molecular Formula: C60H84N10O6

Molecular Weight: 1041.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCCc1cn(CCCCCCCCCCn2cc(CCCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1

Standard InChI:  InChI=1S/C60H84N10O6/c1-71-55-25-13-11-23-53(55)67-37-33-65(34-38-67)45-49-27-29-57(59(43-49)73-3)75-41-19-15-21-51-47-69(63-61-51)31-17-9-7-5-6-8-10-18-32-70-48-52(62-64-70)22-16-20-42-76-58-30-28-50(44-60(58)74-4)46-66-35-39-68(40-36-66)54-24-12-14-26-56(54)72-2/h11-14,23-30,43-44,47-48H,5-10,15-22,31-42,45-46H2,1-4H3

Standard InChI Key:  KGEGCSUUIDNIBO-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: 1041.40

Molecular Weight (Monoisotopic): 1040.6575

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Kühhorn J, Hübner H, Gmeiner P..  (2011)  Bivalent dopamine D2 receptor ligands: synthesis and binding properties.,  54  (13): [PMID:21599022] [10.1021/jm2004859]

Source

Source(1):

• Scientific Literature