ID: ALA5197183

Max Phase: Preclinical

Molecular Formula: C68H77BF2N10O9S

Molecular Weight: 1259.30

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)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/C68H77BF2N10O9S/c1-46(75-67(87)47(2)76-68(88)58(43-50-16-7-4-8-17-50)78-63(83)35-40-79-38-33-56(34-39-79)90-60-20-10-9-18-51(60)42-49-14-5-3-6-15-49)66(86)74-37-32-62(82)77-57(65(72)85)19-11-12-36-73-64(84)45-89-55-29-23-48(24-30-55)22-25-52-26-27-53-44-54-28-31-59(61-21-13-41-91-61)81(54)69(70,71)80(52)53/h3-10,13-18,20-31,41,44,46-47,56-58H,11-12,19,32-40,42-43,45H2,1-2H3,(H2,72,85)(H,73,84)(H,74,86)(H,75,87)(H,76,88)(H,77,82)(H,78,83)/b25-22+/t46-,47-,57-,58-/m0/s1

Standard InChI Key:  QUFCRYDWDBOHAG-WTRYCTIGSA-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: 1259.30

Molecular Weight (Monoisotopic): 1258.5657

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