ID: ALA4285426

Max Phase: Preclinical

Molecular Formula: C43H57N11O8

Molecular Weight: 856.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(NCCC[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)N1CCC1

Standard InChI:  InChI=1S/C43H57N11O8/c44-25-36(56)48-26-37(57)49-33(23-29-14-6-2-7-15-29)40(60)53-35(27-55)42(62)52-34(24-30-16-8-3-9-17-30)41(61)50-31(18-10-19-47-43(46)54-20-11-21-54)39(59)51-32(38(45)58)22-28-12-4-1-5-13-28/h1-9,12-17,31-35,55H,10-11,18-27,44H2,(H2,45,58)(H2,46,47)(H,48,56)(H,49,57)(H,50,61)(H,51,59)(H,52,62)(H,53,60)/t31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  YGCUNPUGGWOAFR-ZZTWKDBPSA-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: 856.00

Molecular Weight (Monoisotopic): 855.4392

AlogP: -2.30

#Rotatable Bonds: 24

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: 11.66

CX Basic pKa: 11.55

CX LogP: -3.02

CX LogD: -5.28

Aromatic Rings: 3

Heavy Atoms: 62

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