ID: ALA4289785

Max Phase: Preclinical

Molecular Formula: C42H57N11O8

Molecular Weight: 843.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/N=C(/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)N(C)C

Standard InChI:  InChI=1S/C42H57N11O8/c1-45-42(53(2)3)46-20-19-30(38(58)50-31(37(44)57)21-27-13-7-4-8-14-27)49-40(60)33(23-29-17-11-6-12-18-29)51-41(61)34(26-54)52-39(59)32(22-28-15-9-5-10-16-28)48-36(56)25-47-35(55)24-43/h4-18,30-34,54H,19-26,43H2,1-3H3,(H2,44,57)(H,45,46)(H,47,55)(H,48,56)(H,49,60)(H,50,58)(H,51,61)(H,52,59)/t30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  HDIXENHTLIDOQO-LJADHVKFSA-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: 843.99

Molecular Weight (Monoisotopic): 843.4392

AlogP: -2.78

#Rotatable Bonds: 23

Polar Surface Area: 291.57

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.65

CX Basic pKa: 11.53

CX LogP: -3.18

CX LogD: -5.46

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.03

Np Likeness Score: -0.17

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