ID: ALA4289720

Max Phase: Preclinical

Molecular Formula: C41H55N11O8

Molecular Weight: 829.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C41H55N11O8/c1-52(2)41(44)45-19-18-29(37(57)49-30(36(43)56)20-26-12-6-3-7-13-26)48-39(59)32(22-28-16-10-5-11-17-28)50-40(60)33(25-53)51-38(58)31(21-27-14-8-4-9-15-27)47-35(55)24-46-34(54)23-42/h3-17,29-33,53H,18-25,42H2,1-2H3,(H2,43,56)(H2,44,45)(H,46,54)(H,47,55)(H,48,59)(H,49,57)(H,50,60)(H,51,58)/t29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  HGMJKCSHLQTEKL-ZTTXAYQISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 829.96

Molecular Weight (Monoisotopic): 829.4235

AlogP: -2.83

#Rotatable Bonds: 23

Polar Surface Area: 303.06

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.43

CX Basic pKa: 11.65

CX LogP: -3.51

CX LogD: -5.69

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.03

Np Likeness Score: -0.07

References

1. Alim K, Lefranc B, Sopkova-de Oliveira Santos J, Dubessy C, Picot M, Boutin JA, Vaudry H, Chartrel N, Vaudry D, Chuquet J, Leprince J..  (2018)  Design, Synthesis, Molecular Dynamics Simulation, and Functional Evaluation of a Novel Series of 26RFa Peptide Analogues Containing a Mono- or Polyalkyl Guanidino Arginine Derivative.,  61  (22): [PMID:30358997] [10.1021/acs.jmedchem.8b01332]

Source

Source(1):

• Scientific Literature