ID: ALA4288785

Max Phase: Preclinical

Molecular Formula: C45H63N11O8

Molecular Weight: 886.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CNC(=N)NCCCC[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/C45H63N11O8/c1-29(2)26-51-45(48)49-21-13-12-20-33(41(61)54-34(40(47)60)22-30-14-6-3-7-15-30)53-43(63)36(24-32-18-10-5-11-19-32)55-44(64)37(28-57)56-42(62)35(23-31-16-8-4-9-17-31)52-39(59)27-50-38(58)25-46/h3-11,14-19,29,33-37,57H,12-13,20-28,46H2,1-2H3,(H2,47,60)(H,50,58)(H,52,59)(H,53,63)(H,54,61)(H,55,64)(H,56,62)(H3,48,49,51)/t33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  UKFYGZNEYFRKRR-LTLCPEALSA-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: 886.07

Molecular Weight (Monoisotopic): 885.4861

AlogP: -1.37

#Rotatable Bonds: 27

Polar Surface Area: 311.85

Molecular Species: BASE

HBA: 10

HBD: 12

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.45

CX Basic pKa: 11.70

CX LogP: -1.39

CX LogD: -3.75

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.02

Np Likeness Score: -0.03

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