ID: ALA5189492

Max Phase: Preclinical

Molecular Formula: C59H75BF2N10O8

Molecular Weight: 1101.12

Representations

Canonical SMILES:  Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCN3CCC(Oc4ccccc4Cc4ccccc4)CC3)C(N)=O)=[N+]1[B-]2(F)F

Standard InChI:  InChI=1S/C59H75BF2N10O8/c1-39-35-40(2)71-51(39)38-47-23-22-46(72(47)60(71,61)62)24-25-53(73)64-30-14-13-20-49(56(63)76)68-54(74)26-31-65-57(77)41(3)66-58(78)42(4)67-59(79)50(37-44-17-9-6-10-18-44)69-55(75)29-34-70-32-27-48(28-33-70)80-52-21-12-11-19-45(52)36-43-15-7-5-8-16-43/h5-12,15-19,21-23,35,38,41-42,48-50H,13-14,20,24-34,36-37H2,1-4H3,(H2,63,76)(H,64,73)(H,65,77)(H,66,78)(H,67,79)(H,68,74)(H,69,75)/t41-,42-,49-,50-/m0/s1

Standard InChI Key:  ONHVKLIYWSZJJZ-VYUUOWPSSA-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: 1101.12

Molecular Weight (Monoisotopic): 1100.5830

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