ID: ALA4288232

Max Phase: Preclinical

Molecular Formula: C39H51N11O8

Molecular Weight: 801.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=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/C39H51N11O8/c40-21-32(52)45-22-33(53)46-29(19-25-12-6-2-7-13-25)36(56)50-31(23-51)38(58)49-30(20-26-14-8-3-9-15-26)37(57)47-27(16-17-44-39(42)43)35(55)48-28(34(41)54)18-24-10-4-1-5-11-24/h1-15,27-31,51H,16-23,40H2,(H2,41,54)(H,45,52)(H,46,53)(H,47,57)(H,48,55)(H,49,58)(H,50,56)(H4,42,43,44)/t27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  CZHFKSXXQYUGED-QKUYTOGTSA-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: 801.91

Molecular Weight (Monoisotopic): 801.3922

AlogP: -3.44

#Rotatable Bonds: 23

Polar Surface Area: 325.84

Molecular Species: BASE

HBA: 10

HBD: 12

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.66

CX Basic pKa: 11.57

CX LogP: -3.96

CX LogD: -6.23

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.03

Np Likeness Score: -0.04

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