ID: ALA5192377

Max Phase: Preclinical

Molecular Formula: C77H98N10O14S2

Molecular Weight: 1451.82

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)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(N)=O

Standard InChI:  InChI=1S/C77H98N10O14S2/c1-52(81-74(93)53(2)82-75(94)63(49-55-26-14-9-15-27-55)84-71(90)41-47-86-45-39-57(40-46-86)101-66-30-20-19-28-56(66)48-54-24-12-8-13-25-54)73(92)80-43-38-70(89)83-62(72(78)91)29-21-22-42-79-69(88)33-18-11-23-44-87-65-37-35-59(103(98,99)100)51-61(65)77(5,6)68(87)32-17-10-16-31-67-76(3,4)60-50-58(102(95,96)97)34-36-64(60)85(67)7/h8-10,12-17,19-20,24-28,30-32,34-37,50-53,57,62-63H,11,18,21-23,29,33,38-49H2,1-7H3,(H9-,78,79,80,81,82,83,84,88,89,90,91,92,93,94,95,96,97,98,99,100)/t52-,53-,62-,63-/m0/s1

Standard InChI Key:  GYSHDTUCNXCSMQ-MYQIIKOESA-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: 1451.82

Molecular Weight (Monoisotopic): 1450.6705

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