ID: ALA5175488

Max Phase: Preclinical

Molecular Formula: C61H72BF2N9O8S

Molecular Weight: 1140.18

Representations

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

Standard InChI:  InChI=1S/C61H72BF2N9O8S/c1-42(69-61(79)44(3)70-60(78)43(2)68-57(75)31-37-71-35-29-52(30-36-71)81-54-16-10-9-15-47(54)39-46-13-6-4-7-14-46)59(77)67-34-33-66-56(74)18-8-5-11-32-65-58(76)41-80-51-26-20-45(21-27-51)19-22-48-23-24-49-40-50-25-28-53(55-17-12-38-82-55)73(50)62(63,64)72(48)49/h4,6-7,9-10,12-17,19-28,38,40,42-44,52H,5,8,11,18,29-37,39,41H2,1-3H3,(H,65,76)(H,66,74)(H,67,77)(H,68,75)(H,69,79)(H,70,78)/b22-19+/t42-,43-,44-/m1/s1

Standard InChI Key:  CSVVEXGAAAWMNF-QHMXGELZSA-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: 1140.18

Molecular Weight (Monoisotopic): 1139.5286

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