ID: ALA5205682

Max Phase: Preclinical

Molecular Formula: C39H50N6O7

Molecular Weight: 714.86

Representations

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

Standard InChI:  InChI=1S/C39H50N6O7/c1-26(37(49)41-27(2)38(50)44-32(36(40)48)24-29-13-7-4-8-14-29)42-39(51)33(25-46)43-35(47)19-22-45-20-17-31(18-21-45)52-34-16-10-9-15-30(34)23-28-11-5-3-6-12-28/h3-16,26-27,31-33,46H,17-25H2,1-2H3,(H2,40,48)(H,41,49)(H,42,51)(H,43,47)(H,44,50)/t26-,27-,32+,33-/m0/s1

Standard InChI Key:  GKWUHNUTOQPEJK-LWYBVUOESA-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: 714.86

Molecular Weight (Monoisotopic): 714.3741

AlogP: 1.21

#Rotatable Bonds: 18

Polar Surface Area: 192.19

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.67

CX Basic pKa: 8.73

CX LogP: 1.31

CX LogD: -0.04

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: -0.31

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