ID: ALA5198492

Max Phase: Preclinical

Molecular Formula: C66H80BF2N11O11S

Molecular Weight: 1284.31

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O

Standard InChI:  InChI=1S/C66H80BF2N11O11S/c1-43(2)37-53(75-61(84)30-35-78-33-28-51(29-34-78)91-57-15-7-6-13-46(57)38-45-11-4-3-5-12-45)65(88)77-55(41-81)66(89)76-54(40-59(70)82)64(87)73-32-27-60(83)74-52(63(71)86)14-8-9-31-72-62(85)42-90-50-24-18-44(19-25-50)17-20-47-21-22-48-39-49-23-26-56(58-16-10-36-92-58)80(49)67(68,69)79(47)48/h3-7,10-13,15-26,36,39,43,51-55,81H,8-9,14,27-35,37-38,40-42H2,1-2H3,(H2,70,82)(H2,71,86)(H,72,85)(H,73,87)(H,74,83)(H,75,84)(H,76,89)(H,77,88)/b20-17+/t52-,53-,54-,55-/m0/s1

Standard InChI Key:  RYAGYNMVSFCLCI-DWKZJMNWSA-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: 1284.31

Molecular Weight (Monoisotopic): 1283.5821

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