ID: ALA5198008

Max Phase: Preclinical

Molecular Formula: C40H52N6O6

Molecular Weight: 712.89

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C40H52N6O6/c1-27(2)37(40(51)42-26-36(48)43-28(3)39(50)44-33(38(41)49)25-30-14-8-5-9-15-30)45-35(47)20-23-46-21-18-32(19-22-46)52-34-17-11-10-16-31(34)24-29-12-6-4-7-13-29/h4-17,27-28,32-33,37H,18-26H2,1-3H3,(H2,41,49)(H,42,51)(H,43,48)(H,44,50)(H,45,47)/t28-,33+,37-/m0/s1

Standard InChI Key:  YFTDYJSGMITWBN-XBZKGDHESA-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: 712.89

Molecular Weight (Monoisotopic): 712.3948

AlogP: 2.49

#Rotatable Bonds: 18

Polar Surface Area: 171.96

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.87

CX Basic pKa: 8.73

CX LogP: 2.67

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: -0.62

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