ID: ALA5198557

Max Phase: Preclinical

Molecular Formula: C60H67BF2N12O9S

Molecular Weight: 1181.15

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O

Standard InChI:  InChI=1S/C60H67BF2N12O9S/c1-38(2)56(69-55(78)26-29-72-27-24-47(25-28-72)84-52-12-7-6-11-41(52)31-40-9-4-3-5-10-40)60(82)68-50(36-76)59(81)66-48(33-54(64)77)58(80)67-49(57(65)79)35-73-34-42(70-71-73)37-83-46-21-15-39(16-22-46)14-17-43-18-19-44-32-45-20-23-51(53-13-8-30-85-53)75(45)61(62,63)74(43)44/h3-23,30,32,34,38,47-50,56,76H,24-29,31,33,35-37H2,1-2H3,(H2,64,77)(H2,65,79)(H,66,81)(H,67,80)(H,68,82)(H,69,78)/b17-14+/t48-,49-,50-,56-/m0/s1

Standard InChI Key:  VSFZOXZGJPFVLR-RQZICYRLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1181.15

Molecular Weight (Monoisotopic): 1180.4936

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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. Kok ZY, Stoddart LA, Mistry SJ, Mocking TAM, Vischer HF, Leurs R, Hill SJ, Mistry SN, Kellam B..  (2022)  Optimization of Peptide Linker-Based Fluorescent Ligands for the Histamine H₁ Receptor.,  65  (12.0): [PMID:35734860] [10.1021/acs.jmedchem.2c00125]

Source

Source(1):

• Scientific Literature