ID: ALA4249547

Max Phase: Preclinical

Molecular Formula: C43H52N8O8S

Molecular Weight: 841.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCOCCOCCOCCNC(=O)COc2cncc(C#Cc3csc(C)n3)c2)nn1

Standard InChI:  InChI=1S/C43H52N8O8S/c1-33-46-36(32-60-33)10-8-34-24-38(27-44-26-34)58-31-43(52)45-12-18-55-20-22-57-23-21-56-19-17-51-29-37(47-48-51)30-59-41-11-9-35(25-42(41)54-3)28-49-13-15-50(16-14-49)39-6-4-5-7-40(39)53-2/h4-7,9,11,24-27,29,32H,12-23,28,30-31H2,1-3H3,(H,45,52)

Standard InChI Key:  SIMRHOCKDXANLH-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: 841.00

Molecular Weight (Monoisotopic): 840.3629

AlogP: 4.00

#Rotatable Bonds: 23

Polar Surface Area: 156.68

Molecular Species: NEUTRAL

HBA: 16

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.05

CX LogP: 3.50

CX LogD: 3.34

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.07

Np Likeness Score: -1.64

References

1. Qian M, Wouters E, Dalton JAR, Risseeuw MDP, Crans RAJ, Stove C, Giraldo J, Van Craenenbroeck K, Van Calenbergh S..  (2018)  Synthesis toward Bivalent Ligands for the Dopamine D2 and Metabotropic Glutamate 5 Receptors.,  61  (18): [PMID:30180563] [10.1021/acs.jmedchem.8b00671]

Source

Source(1):

• Scientific Literature